HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=11508",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=11506",
"results": [
{
"id": "mp-23811",
"created_at": "2022-09-04T14:40:35.880464Z",
"structure_string": "Ca2 Ni2 B2 P4 H6 O20\n1.0\n4.214903 5.183852 0.000000\n-4.214903 5.183852 0.000000\n0.000000 4.005458 8.328261\nCa Ni B P H O\n2 2 2 4 6 20\ndirect\n0.125677 0.874323 0.750000 Ca\n0.874323 0.125677 0.250000 Ca\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.527604 0.472396 0.750000 B\n0.472396 0.527604 0.250000 B\n0.717447 0.847161 0.673048 P\n0.152839 0.282553 0.826952 P\n0.847161 0.717447 0.173048 P\n0.282553 0.152839 0.326952 P\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.000000 H\n0.694406 0.337412 0.914880 H\n0.662588 0.305594 0.585120 H\n0.337412 0.694406 0.414880 H\n0.305594 0.662588 0.085120 H\n0.529695 0.700314 0.743274 O\n0.560994 0.323153 0.898868 O\n0.700314 0.529695 0.243274 O\n0.470305 0.299686 0.256726 O\n0.299686 0.470305 0.756726 O\n0.676847 0.439006 0.601132 O\n0.970380 0.346433 0.970371 O\n0.653567 0.029620 0.529629 O\n0.029620 0.653567 0.029629 O\n0.346433 0.970380 0.470371 O\n0.439006 0.676847 0.101132 O\n0.731525 0.938562 0.113736 O\n0.938562 0.731525 0.613736 O\n0.268475 0.061438 0.886264 O\n0.938820 0.733764 0.298865 O\n0.266236 0.061180 0.201135 O\n0.061180 0.266236 0.701135 O\n0.733764 0.938820 0.798865 O\n0.323153 0.560994 0.398868 O\n0.061438 0.268475 0.386264 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Ca",
"Ni",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Ca-H-Ni-O-P",
"density": 3.0529008351490896,
"density_atomic": 0.09891860879353923,
"volume": 363.93556722111225,
"volume_molar": 6.0879755927110555,
"formula_full": "Ca2 Ni2 B2 P4 H6 O20",
"formula_reduced": "CaNiBP2H3O10",
"formula_anonymous": "ABCD2E3F10",
"energy": -255.63908612,
"energy_per_atom": -7.1010857255555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.81708612,
"band_gap": 4.0596,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.000222,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.478000Z",
"spacegroup": 15
},
{
"id": "mp-505478",
"created_at": "2022-09-04T14:45:37.873954Z",
"structure_string": "Na2 Fe2 B2 P4 H6 O20\n1.0\n4.162152 5.261009 0.000000\n-4.162152 5.261009 0.000000\n0.000000 4.086704 8.331619\nNa Fe B P H O\n2 2 2 4 6 20\ndirect\n0.868347 0.131653 0.750000 Na\n0.131653 0.868347 0.250000 Na\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.472825 0.527175 0.750000 B\n0.527175 0.472825 0.250000 B\n0.845551 0.708192 0.676274 P\n0.291808 0.154449 0.823726 P\n0.154449 0.291808 0.323726 P\n0.708192 0.845551 0.176274 P\n0.339592 0.690118 0.922505 H\n0.309882 0.660408 0.577495 H\n0.660408 0.309882 0.077495 H\n0.690118 0.339592 0.422505 H\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.000000 H\n0.691926 0.530206 0.749122 O\n0.469794 0.308074 0.750878 O\n0.308074 0.469794 0.250878 O\n0.530206 0.691926 0.249122 O\n0.964189 0.362506 0.457837 O\n0.637494 0.035811 0.042163 O\n0.035811 0.637494 0.542163 O\n0.362506 0.964189 0.957837 O\n0.071480 0.274297 0.890564 O\n0.725703 0.928520 0.609436 O\n0.928520 0.725703 0.109436 O\n0.274297 0.071480 0.390564 O\n0.925232 0.724811 0.807221 O\n0.275189 0.074768 0.692779 O\n0.074768 0.275189 0.192779 O\n0.724811 0.925232 0.307221 O\n0.315124 0.567097 0.898532 O\n0.432903 0.684876 0.601468 O\n0.684876 0.432903 0.101468 O\n0.567097 0.315124 0.398532 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Na",
"Fe",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Fe-H-Na-O-P",
"density": 2.863563209980865,
"density_atomic": 0.09866341018059711,
"volume": 364.8769076003382,
"volume_molar": 6.103722493452086,
"formula_full": "Na2 Fe2 B2 P4 H6 O20",
"formula_reduced": "NaFeBP2H3O10",
"formula_anonymous": "ABCD2E3F10",
"energy": -254.91323817,
"energy_per_atom": -7.0809232825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.66123817,
"band_gap": 2.6123,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0010454,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:02.125000Z",
"spacegroup": 15
},
{
"id": "mp-1228163",
"created_at": "2022-09-04T14:47:23.153287Z",
"structure_string": "Ca2 Mn2 Zn2 As4 H6 O20\n1.0\n4.063322 3.196729 -2.039642\n4.057417 -9.695752 -2.224244\n0.041009 -0.106478 -7.498689\nCa Mn Zn As H O\n2 2 2 4 6 20\ndirect\n0.501468 0.499894 0.999154 Ca\n0.001460 0.999892 0.999170 Ca\n0.506158 0.999791 0.500797 Mn\n0.005904 0.499681 0.500932 Mn\n0.255841 0.255618 0.503458 Zn\n0.755813 0.755600 0.503482 Zn\n0.881226 0.295033 0.201791 As\n0.381274 0.795054 0.201788 As\n0.623365 0.205574 0.798080 As\n0.123442 0.705574 0.798012 As\n0.310515 0.100090 0.253607 H\n0.810412 0.600078 0.253578 H\n0.199021 0.405681 0.734145 H\n0.698997 0.905624 0.734266 H\n0.043208 0.013071 0.480042 H\n0.542968 0.513049 0.480060 H\n0.591162 0.342930 0.236056 O\n0.091152 0.842928 0.236097 O\n0.800981 0.121843 0.250842 O\n0.300870 0.621835 0.250812 O\n0.911899 0.156809 0.763305 O\n0.411883 0.656786 0.763311 O\n0.703126 0.378934 0.747100 O\n0.203185 0.878913 0.747092 O\n0.026285 0.341856 0.355680 O\n0.526254 0.841821 0.355748 O\n0.472143 0.157388 0.647809 O\n0.972129 0.657369 0.647816 O\n0.128258 0.371637 0.968653 O\n0.628288 0.871617 0.968681 O\n0.376000 0.129245 0.032142 O\n0.876022 0.629210 0.032115 O\n0.244179 0.073044 0.408960 O\n0.743967 0.573045 0.408956 O\n0.265511 0.431765 0.582196 O\n0.765633 0.931718 0.582270 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Ca",
"Mn",
"Zn",
"As",
"H",
"O"
],
"chemical_system": "As-Ca-H-Mn-O-Zn",
"density": 4.0148319839536395,
"density_atomic": 0.09195324611607492,
"volume": 391.5033076108731,
"volume_molar": 6.549133406772935,
"formula_full": "Ca2 Mn2 Zn2 As4 H6 O20",
"formula_reduced": "CaMnZnAs2H3O10",
"formula_anonymous": "ABCD2E3F10",
"energy": -231.7488478,
"energy_per_atom": -6.437467994444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.6728478,
"band_gap": 2.7486,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.228000Z",
"spacegroup": 1
},
{
"id": "mp-510020",
"created_at": "2022-09-04T14:47:01.359312Z",
"structure_string": "Na2 V2 B2 P4 H6 O20\n1.0\n4.198720 5.260185 0.000000\n-4.198720 5.260185 0.000000\n0.000000 4.061586 8.344656\nNa V B P H O\n2 2 2 4 6 20\ndirect\n0.369801 0.630199 0.250000 Na\n0.630199 0.369801 0.750000 Na\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.027617 0.972383 0.750000 B\n0.972383 0.027617 0.250000 B\n0.208292 0.345373 0.676818 P\n0.654627 0.791708 0.823182 P\n0.791708 0.654627 0.323182 P\n0.345373 0.208292 0.176818 P\n0.187343 0.840489 0.924074 H\n0.159511 0.812657 0.575926 H\n0.812657 0.159511 0.075926 H\n0.840489 0.187343 0.424074 H\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.000000 H\n0.066628 0.815020 0.898308 O\n0.184980 0.933372 0.601692 O\n0.933372 0.184980 0.101692 O\n0.815020 0.066628 0.398308 O\n0.220846 0.429466 0.807466 O\n0.570534 0.779154 0.692534 O\n0.779154 0.570534 0.192534 O\n0.429466 0.220846 0.307466 O\n0.031859 0.190010 0.750166 O\n0.809990 0.968141 0.749834 O\n0.968141 0.809990 0.249834 O\n0.190010 0.031859 0.250166 O\n0.770149 0.571480 0.888128 O\n0.428520 0.229851 0.611872 O\n0.229851 0.428520 0.111872 O\n0.571480 0.770149 0.388128 O\n0.138094 0.533267 0.542473 O\n0.466733 0.861906 0.957527 O\n0.861906 0.466733 0.457527 O\n0.533267 0.138094 0.042473 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Na",
"V",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-Na-O-P-V",
"density": 2.790452334792936,
"density_atomic": 0.09766661474561529,
"volume": 368.6008785475613,
"volume_molar": 6.166017707980774,
"formula_full": "Na2 V2 B2 P4 H6 O20",
"formula_reduced": "NaVBP2H3O10",
"formula_anonymous": "ABCD2E3F10",
"energy": -260.77695318,
"energy_per_atom": -7.243804255000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.63695318,
"band_gap": 2.1429,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0012532,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.389000Z",
"spacegroup": 15
},
{
"id": "mp-24646",
"created_at": "2022-09-04T14:46:13.976989Z",
"structure_string": "Na2 Al2 B2 P4 H6 O20\n1.0\n4.040257 5.283060 0.000000\n-4.040257 5.283060 0.000000\n0.000000 4.135246 8.120551\nNa Al B P H O\n2 2 2 4 6 20\ndirect\n0.130117 0.869883 0.750000 Na\n0.869883 0.130117 0.250000 Na\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.533744 0.466256 0.750000 B\n0.466256 0.533744 0.250000 B\n0.708079 0.838543 0.681130 P\n0.161457 0.291921 0.818870 P\n0.291921 0.161457 0.318870 P\n0.838543 0.708079 0.181130 P\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.679873 0.313822 0.567039 H\n0.686178 0.320127 0.932961 H\n0.313822 0.679873 0.067039 H\n0.320127 0.686178 0.432961 H\n0.036111 0.634745 0.044721 O\n0.365255 0.963889 0.455279 O\n0.430476 0.704018 0.098705 O\n0.295982 0.569524 0.401295 O\n0.569524 0.295982 0.901295 O\n0.704018 0.430476 0.598705 O\n0.529696 0.684137 0.757347 O\n0.315863 0.470304 0.742653 O\n0.470304 0.315863 0.242653 O\n0.684137 0.529696 0.257347 O\n0.721938 0.916156 0.815552 O\n0.083844 0.278062 0.684448 O\n0.278062 0.083844 0.184448 O\n0.916156 0.721938 0.315552 O\n0.930599 0.713364 0.608497 O\n0.286636 0.069401 0.891503 O\n0.069401 0.286636 0.391503 O\n0.713364 0.930599 0.108497 O\n0.634745 0.036111 0.544721 O\n0.963889 0.365255 0.955279 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Na",
"Al",
"B",
"P",
"H",
"O"
],
"chemical_system": "Al-B-H-Na-O-P",
"density": 2.7374849179140446,
"density_atomic": 0.10384664553609713,
"volume": 346.6650252798622,
"volume_molar": 5.799071052234136,
"formula_full": "Na2 Al2 B2 P4 H6 O20",
"formula_reduced": "NaAlBP2H3O10",
"formula_anonymous": "ABCD2E3F10",
"energy": -254.34966896,
"energy_per_atom": -7.065268582222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.60966896,
"band_gap": 5.7883,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002018,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.465000Z",
"spacegroup": 15
},
{
"id": "mp-695655",
"created_at": "2022-09-04T14:45:04.883192Z",
"structure_string": "K2 Ga2 B2 P4 H6 O20\n1.0\n7.189547 0.000000 0.000000\n2.476380 7.950529 0.000000\n2.161041 1.635309 8.099180\nK Ga B P H O\n2 2 2 4 6 20\ndirect\n0.229791 0.343642 0.621467 K\n0.735339 0.698554 0.385640 K\n0.684192 0.488030 0.972594 Ga\n0.937888 0.968359 0.524444 Ga\n0.757145 0.995573 0.999521 B\n0.243650 0.012153 0.997891 B\n0.978145 0.011113 0.801743 P\n0.546808 0.185890 0.906950 P\n0.454518 0.820008 0.092396 P\n0.021873 0.979810 0.200843 P\n0.080476 0.797217 0.213591 H\n0.581040 0.179661 0.736814 H\n0.989514 0.481452 0.000923 H\n0.402371 0.832378 0.262293 H\n0.512513 0.967086 0.527966 H\n0.915397 0.195361 0.759877 H\n0.877929 0.239590 0.473368 O\n0.365583 0.966121 0.507935 O\n0.738271 0.634282 0.753073 O\n0.129436 0.475353 0.291057 O\n0.605085 0.255305 0.368495 O\n0.677335 0.841954 0.036941 O\n0.809778 0.024575 0.139835 O\n0.474292 0.629493 0.093869 O\n0.682048 0.327632 0.447622 O\n0.055140 0.675413 0.943225 O\n0.918000 0.386101 0.031917 O\n0.322654 0.692407 0.548445 O\n0.537138 0.370424 0.915824 O\n0.185573 0.005612 0.851574 O\n0.327331 0.161917 0.975014 O\n0.340105 0.810913 0.631873 O\n0.854335 0.523660 0.659121 O\n0.219068 0.337769 0.248171 O\n0.687498 0.946667 0.567838 O\n0.122742 0.738525 0.509850 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"K",
"Ga",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Ga-H-K-O-P",
"density": 2.4720246256820473,
"density_atomic": 0.07776136877400917,
"volume": 462.9548137793657,
"volume_molar": 7.74438626138591,
"formula_full": "K2 Ga2 B2 P4 H6 O20",
"formula_reduced": "KGaBP2H3O10",
"formula_anonymous": "ABCD2E3F10",
"energy": -200.08694653,
"energy_per_atom": -5.557970736944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.34694653,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7548092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.102000Z",
"spacegroup": 1
},
{
"id": "mp-1199835",
"created_at": "2022-09-04T14:41:56.908478Z",
"structure_string": "Cs4 Fe4 P8 H12 C4 O40\n1.0\n8.011244 0.000000 -1.469170\n0.000000 10.415407 0.000000\n0.022212 0.000000 11.677513\nCs Fe P H C O\n4 4 8 12 4 40\ndirect\n0.053104 0.826757 0.662912 Cs\n0.553104 0.673243 0.162912 Cs\n0.946896 0.173243 0.337088 Cs\n0.446896 0.326757 0.837088 Cs\n0.043870 0.235012 0.999489 Fe\n0.543870 0.264988 0.499489 Fe\n0.956130 0.764988 0.000511 Fe\n0.456130 0.735012 0.500511 Fe\n0.852862 0.199717 0.720122 P\n0.352862 0.300283 0.220122 P\n0.147138 0.800283 0.279878 P\n0.647138 0.699717 0.779878 P\n0.250328 0.977086 0.956615 P\n0.750328 0.522914 0.456615 P\n0.749672 0.022914 0.043385 P\n0.249672 0.477086 0.543385 P\n0.774133 0.025546 0.791423 H\n0.274133 0.474454 0.291423 H\n0.225867 0.974454 0.208577 H\n0.725867 0.525546 0.708577 H\n0.047657 0.296803 0.638839 H\n0.547657 0.203197 0.138839 H\n0.952343 0.703197 0.361161 H\n0.452343 0.796803 0.861161 H\n0.456724 0.997146 0.106583 H\n0.956724 0.502854 0.606583 H\n0.543276 0.002854 0.893417 H\n0.043276 0.497146 0.393417 H\n0.923181 0.491254 0.029181 C\n0.423181 0.008746 0.529181 C\n0.076819 0.508746 0.970819 C\n0.576819 0.991254 0.470819 C\n0.900795 0.255336 0.841933 O\n0.400795 0.244664 0.341933 O\n0.099205 0.744664 0.158067 O\n0.599205 0.755336 0.658067 O\n0.691420 0.261680 0.657477 O\n0.191420 0.238320 0.157477 O\n0.308580 0.738320 0.342523 O\n0.808580 0.761680 0.842523 O\n0.831306 0.047979 0.725602 O\n0.331306 0.452021 0.225602 O\n0.168694 0.952021 0.274398 O\n0.668694 0.547979 0.774398 O\n0.996930 0.208529 0.646219 O\n0.496930 0.291471 0.146219 O\n0.003070 0.791471 0.353781 O\n0.503070 0.708529 0.853781 O\n0.093616 0.893158 0.938647 O\n0.593616 0.606842 0.438647 O\n0.906384 0.106842 0.061353 O\n0.406384 0.393158 0.561353 O\n0.207063 0.120820 0.939767 O\n0.707063 0.379180 0.439767 O\n0.792937 0.879180 0.060233 O\n0.292937 0.620820 0.560233 O\n0.372008 0.936786 0.876014 O\n0.872008 0.563214 0.376014 O\n0.627992 0.063214 0.123986 O\n0.127992 0.436786 0.623986 O\n0.340417 0.954181 0.089758 O\n0.840417 0.545819 0.589758 O\n0.659583 0.045819 0.910242 O\n0.159583 0.454181 0.410242 O\n0.889007 0.378374 0.056344 O\n0.389007 0.121626 0.556344 O\n0.110993 0.621626 0.943656 O\n0.610993 0.878374 0.443656 O\n0.156922 0.407404 0.955022 O\n0.656922 0.092596 0.455022 O\n0.843078 0.592596 0.044978 O\n0.343078 0.907404 0.544978 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Cs",
"Fe",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-Cs-Fe-H-O-P",
"density": 2.9010935786984935,
"density_atomic": 0.07386768104325919,
"volume": 974.7158565575461,
"volume_molar": 8.152605679435434,
"formula_full": "Cs4 Fe4 P8 H12 C4 O40",
"formula_reduced": "CsFeP2H3CO10",
"formula_anonymous": "ABCD2E3F10",
"energy": -506.37561618,
"energy_per_atom": -7.0329946691666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -469.87161618,
"band_gap": 2.6647,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9981671,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.311000Z",
"spacegroup": 14
},
{
"id": "mp-1212364",
"created_at": "2022-09-04T14:41:57.917351Z",
"structure_string": "K4 Na4 Ti4 Si12 H8 O40\n1.0\n11.480988 0.000000 0.000000\n0.000000 6.465581 0.000000\n0.000000 3.269895 12.477597\nK Na Ti Si H O\n4 4 4 12 8 40\ndirect\n0.382280 0.683538 0.110264 K\n0.617720 0.316462 0.889736 K\n0.882280 0.316462 0.389736 K\n0.117720 0.683538 0.610264 K\n0.460450 0.786601 0.403084 Na\n0.539550 0.213399 0.596916 Na\n0.960450 0.213399 0.096916 Na\n0.039550 0.786601 0.903084 Na\n0.727551 0.885448 0.216001 Ti\n0.272449 0.114552 0.783999 Ti\n0.227551 0.114552 0.283999 Ti\n0.772449 0.885448 0.716001 Ti\n0.763484 0.800034 0.477400 Si\n0.236516 0.199966 0.522600 Si\n0.263484 0.199966 0.022600 Si\n0.736516 0.800034 0.977400 Si\n0.981557 0.847399 0.340871 Si\n0.018443 0.152601 0.659129 Si\n0.481557 0.152601 0.159129 Si\n0.518443 0.847399 0.840871 Si\n0.699339 0.417511 0.152281 Si\n0.300661 0.582489 0.847719 Si\n0.199339 0.582489 0.347719 Si\n0.800661 0.417511 0.652281 Si\n0.587928 0.446333 0.350948 H\n0.412072 0.553667 0.649052 H\n0.087928 0.553667 0.149052 H\n0.912072 0.446333 0.850948 H\n0.968565 0.672163 0.148883 H\n0.031435 0.327837 0.851117 H\n0.468565 0.327837 0.351117 H\n0.531435 0.672163 0.648883 H\n0.702876 0.574235 0.233222 O\n0.297124 0.425765 0.766778 O\n0.202876 0.425765 0.266778 O\n0.797124 0.574235 0.733222 O\n0.688120 0.856722 0.367990 O\n0.311880 0.143278 0.632010 O\n0.188120 0.143278 0.132010 O\n0.811880 0.856722 0.867990 O\n0.751405 0.540160 0.032420 O\n0.248595 0.459840 0.967580 O\n0.251405 0.459840 0.467580 O\n0.748595 0.540160 0.532420 O\n0.769274 0.934898 0.063253 O\n0.230726 0.065102 0.936747 O\n0.269274 0.065102 0.436747 O\n0.730726 0.934898 0.563253 O\n0.903934 0.849951 0.448029 O\n0.096066 0.150049 0.551971 O\n0.403934 0.150049 0.051971 O\n0.596066 0.849951 0.948029 O\n0.517173 0.401486 0.394227 O\n0.482827 0.598514 0.605773 O\n0.017173 0.598514 0.105773 O\n0.982827 0.401486 0.894227 O\n0.561773 0.370108 0.125849 O\n0.438227 0.629892 0.874151 O\n0.061773 0.629892 0.374151 O\n0.938227 0.370108 0.625849 O\n0.269043 0.804183 0.300943 O\n0.730957 0.195817 0.699057 O\n0.769043 0.195817 0.199057 O\n0.230957 0.804183 0.800943 O\n0.562326 0.940786 0.187743 O\n0.437674 0.059214 0.812257 O\n0.062326 0.059214 0.312257 O\n0.937674 0.940786 0.687743 O\n0.895654 0.823799 0.244805 O\n0.104346 0.176201 0.755195 O\n0.395654 0.176201 0.255195 O\n0.604346 0.823799 0.744805 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"K",
"Na",
"Ti",
"Si",
"H",
"O"
],
"chemical_system": "H-K-Na-O-Si-Ti",
"density": 2.554532194461822,
"density_atomic": 0.07773466330379517,
"volume": 926.2277205551982,
"volume_molar": 7.7470468180518735,
"formula_full": "K4 Na4 Ti4 Si12 H8 O40",
"formula_reduced": "KNaTiSi3(HO5)2",
"formula_anonymous": "ABCD2E3F10",
"energy": -533.7548748,
"energy_per_atom": -7.41326215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -506.2748748,
"band_gap": 3.3986,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.42e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.294000Z",
"spacegroup": 14
},
{
"id": "mp-600202",
"created_at": "2022-09-04T14:47:45.283877Z",
"structure_string": "Mn4 H40 C4 N4 Cl12 O8\n1.0\n9.136173 0.000000 0.000000\n0.000000 7.950292 0.000000\n0.000000 0.396000 11.587212\nMn H C N Cl O\n4 40 4 4 12 8\ndirect\n0.497879 0.962739 0.750562 Mn\n0.997879 0.037261 0.749438 Mn\n0.002121 0.962739 0.250562 Mn\n0.502121 0.037261 0.249438 Mn\n0.525795 0.834433 0.052256 H\n0.174568 0.185504 0.377882 H\n0.915005 0.379618 0.352772 H\n0.012000 0.810968 0.945526 H\n0.512000 0.189032 0.554474 H\n0.677574 0.443989 0.433082 H\n0.720034 0.635576 0.914260 H\n0.791152 0.354141 0.250290 H\n0.279966 0.364424 0.085740 H\n0.584995 0.379618 0.852772 H\n0.674568 0.814496 0.122118 H\n0.827428 0.166658 0.103048 H\n0.172572 0.833342 0.896952 H\n0.825432 0.814496 0.622118 H\n0.392390 0.470211 0.253009 H\n0.220034 0.364424 0.585740 H\n0.084995 0.620382 0.647228 H\n0.208848 0.645859 0.749710 H\n0.672572 0.166658 0.603048 H\n0.144280 0.416482 0.189270 H\n0.708848 0.354141 0.750290 H\n0.855720 0.583518 0.810730 H\n0.322426 0.556011 0.566918 H\n0.415005 0.620382 0.147228 H\n0.177574 0.556011 0.066918 H\n0.644280 0.583518 0.310730 H\n0.779966 0.635576 0.414260 H\n0.025795 0.165567 0.447744 H\n0.607610 0.529789 0.746991 H\n0.974205 0.834433 0.552256 H\n0.291152 0.645859 0.249710 H\n0.988000 0.189032 0.054474 H\n0.474205 0.165567 0.947744 H\n0.327428 0.833342 0.396952 H\n0.355720 0.416482 0.689270 H\n0.892390 0.529789 0.246991 H\n0.325432 0.185504 0.877882 H\n0.107610 0.470211 0.753009 H\n0.488000 0.810968 0.445526 H\n0.822426 0.443989 0.933082 H\n0.772849 0.532235 0.870389 C\n0.272849 0.467765 0.629611 C\n0.727151 0.532235 0.370389 C\n0.227151 0.467765 0.129611 C\n0.339044 0.556911 0.198352 N\n0.660956 0.443089 0.801648 N\n0.839044 0.443089 0.301648 N\n0.160956 0.556911 0.698352 N\n0.096146 0.253940 0.884689 Cl\n0.750953 0.012419 0.344459 Cl\n0.249047 0.987581 0.655541 Cl\n0.588734 0.263840 0.106797 Cl\n0.250953 0.987581 0.155541 Cl\n0.403854 0.253940 0.384689 Cl\n0.903854 0.746060 0.115311 Cl\n0.749047 0.012419 0.844459 Cl\n0.088734 0.736160 0.393203 Cl\n0.596146 0.746060 0.615311 Cl\n0.411266 0.736160 0.893203 Cl\n0.911266 0.263840 0.606797 Cl\n0.067367 0.169355 0.369067 O\n0.567367 0.830645 0.130933 O\n0.932633 0.830645 0.630933 O\n0.068839 0.828079 0.873609 O\n0.431161 0.828079 0.373609 O\n0.432633 0.169355 0.869067 O\n0.568839 0.171921 0.626391 O\n0.931161 0.171921 0.126391 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Mn",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mn-N-O",
"density": 1.8103486832269347,
"density_atomic": 0.08554726886693974,
"volume": 841.6399606162627,
"volume_molar": 7.039547655655543,
"formula_full": "Mn4 H40 C4 N4 Cl12 O8",
"formula_reduced": "MnH10CNCl3O2",
"formula_anonymous": "ABCD2E3F10",
"energy": -374.64592728,
"energy_per_atom": -5.203415656666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.66592728,
"band_gap": 3.8341,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9938678,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.884000Z",
"spacegroup": 14
},
{
"id": "mp-1238646",
"created_at": "2022-09-04T14:39:08.803903Z",
"structure_string": "Na2 Ga2 B2 P4 H6 O20\n1.0\n6.959690 4.357209 -2.426169\n6.959690 -4.357209 -2.426169\n1.340747 0.000000 -7.863865\nNa Ga B P H O\n2 2 2 4 6 20\ndirect\n0.071139 0.928861 0.250000 Na\n0.928861 0.071139 0.750000 Na\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.605883 0.394117 0.750000 B\n0.394117 0.605883 0.250000 B\n0.261897 0.138884 0.824571 P\n0.861116 0.738103 0.675429 P\n0.738103 0.861116 0.175429 P\n0.138884 0.261897 0.324571 P\n0.500000 0.000000 0.000000 H\n0.000000 0.500000 0.500000 H\n0.270077 0.485147 0.130655 H\n0.514853 0.729923 0.369345 H\n0.729923 0.514853 0.869345 H\n0.485147 0.270077 0.630655 H\n0.205541 0.401269 0.120316 O\n0.598731 0.794459 0.379684 O\n0.794459 0.598731 0.879684 O\n0.401269 0.205541 0.620316 O\n0.573319 0.342638 0.646131 O\n0.657362 0.426681 0.853869 O\n0.426681 0.657362 0.353869 O\n0.342638 0.573319 0.146131 O\n0.210655 0.018037 0.777267 O\n0.981963 0.789345 0.722733 O\n0.789345 0.981963 0.222733 O\n0.018037 0.210655 0.277267 O\n0.354440 0.026278 0.988629 O\n0.973722 0.645560 0.511371 O\n0.645560 0.973722 0.011371 O\n0.026278 0.354440 0.488629 O\n0.104818 0.322046 0.864271 O\n0.677954 0.895182 0.635729 O\n0.895182 0.677954 0.135729 O\n0.322046 0.104818 0.364271 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Na",
"Ga",
"B",
"P",
"H",
"O"
],
"chemical_system": "B-Ga-H-Na-O-P",
"density": 2.4319066859524288,
"density_atomic": 0.0802507931732365,
"volume": 448.5936970403171,
"volume_molar": 7.504151076737736,
"formula_full": "Na2 Ga2 B2 P4 H6 O20",
"formula_reduced": "NaGaBP2H3O10",
"formula_anonymous": "ABCD2E3F10",
"energy": -238.54298772,
"energy_per_atom": -6.626194103333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.80298772,
"band_gap": 3.1513,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018864,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.608000Z",
"spacegroup": 15
},
{
"id": "mp-1173247",
"created_at": "2022-09-04T14:45:27.241953Z",
"structure_string": "Sr3 La1 Cu2 Hg1 Bi1 O10\n1.0\n3.828077 -0.030114 0.045446\n0.004081 5.436794 5.509323\n-0.141357 -3.514433 8.923439\nSr La Cu Hg Bi O\n3 1 2 1 1 10\ndirect\n0.496679 0.104224 0.297690 Sr\n0.498165 0.601322 0.293629 Sr\n0.497412 0.898402 0.698274 Sr\n0.499857 0.401598 0.698369 La\n0.997909 0.245529 0.507951 Cu\n0.997576 0.754579 0.493569 Cu\n0.995328 0.497430 0.003692 Hg\n0.957666 0.996547 0.999840 Bi\n0.003566 0.393950 0.235600 O\n0.996813 0.493273 0.516147 O\n0.000966 0.875437 0.245696 O\n0.996396 0.003194 0.494046 O\n0.533828 0.193459 0.988883 O\n0.498025 0.251585 0.510144 O\n0.497580 0.743312 0.501535 O\n0.524344 0.818676 0.994885 O\n0.003119 0.132968 0.749083 O\n0.004769 0.594516 0.770966 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"Sr",
"La",
"Cu",
"Hg",
"Bi",
"O"
],
"chemical_system": "Bi-Cu-Hg-La-O-Sr",
"density": 7.018048455481988,
"density_atomic": 0.06925810409549965,
"volume": 259.89738291391706,
"volume_molar": 8.695214572573487,
"formula_full": "Sr3 La1 Cu2 Hg1 Bi1 O10",
"formula_reduced": "Sr3LaCu2HgBiO10",
"formula_anonymous": "ABCD2E3F10",
"energy": -111.53334510000002,
"energy_per_atom": -6.196296950000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.6633451,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001787,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.082000Z",
"spacegroup": 1
},
{
"id": "mp-1307235",
"created_at": "2022-09-04T14:39:58.863782Z",
"structure_string": "Ca4 Mn4 Zn4 As8 H12 O40\n1.0\n4.071979 3.219914 -2.042509\n12.082437 -15.969443 1.219916\n0.004379 -0.032974 -7.465579\nCa Mn Zn As H O\n4 4 4 8 12 40\ndirect\n0.250555 0.250260 0.251118 Ca\n0.500636 0.500292 0.501684 Ca\n0.753162 0.749537 0.747030 Ca\n0.002423 0.999577 0.996712 Ca\n0.004556 0.500537 0.002921 Mn\n0.255825 0.749167 0.247978 Mn\n0.755745 0.250402 0.753763 Mn\n0.506815 0.999082 0.498441 Mn\n0.128056 0.127643 0.630894 Zn\n0.376474 0.378562 0.887773 Zn\n0.628957 0.627677 0.131891 Zn\n0.880455 0.876847 0.374899 Zn\n0.734553 0.147283 0.347784 As\n0.978376 0.399654 0.607457 As\n0.228764 0.648933 0.854529 As\n0.484537 0.896567 0.095168 As\n0.519729 0.102847 0.902628 As\n0.769908 0.353759 0.154876 As\n0.026683 0.601462 0.395383 As\n0.277480 0.850447 0.642409 As\n0.261351 0.049594 0.302307 H\n0.511658 0.300311 0.553765 H\n0.757832 0.549072 0.804730 H\n0.008091 0.798209 0.052739 H\n0.994170 0.203189 0.938450 H\n0.246227 0.455327 0.189629 H\n0.496947 0.704445 0.437025 H\n0.744561 0.952468 0.686052 H\n0.038271 0.006133 0.484606 H\n0.288947 0.257221 0.736463 H\n0.535159 0.507179 0.987583 H\n0.785162 0.756030 0.235166 H\n0.421549 0.171358 0.407418 O\n0.665594 0.422312 0.661732 O\n0.916669 0.672606 0.910159 O\n0.172202 0.921614 0.155872 O\n0.740365 0.059909 0.309708 O\n0.991890 0.312452 0.570111 O\n0.241096 0.562019 0.817191 O\n0.489473 0.809518 0.057371 O\n0.831855 0.078504 0.842067 O\n0.081193 0.328340 0.093402 O\n0.337786 0.577364 0.339738 O\n0.589474 0.827511 0.587950 O\n0.512612 0.190233 0.938810 O\n0.762329 0.440815 0.190462 O\n0.011400 0.688377 0.430856 O\n0.262310 0.937702 0.678520 O\n0.857050 0.171238 0.525955 O\n0.098185 0.425760 0.788901 O\n0.348203 0.674080 0.036880 O\n0.606569 0.919707 0.274195 O\n0.391171 0.078209 0.727690 O\n0.642000 0.329622 0.979170 O\n0.903916 0.575524 0.214938 O\n0.153732 0.823885 0.463001 O\n0.943598 0.185025 0.153220 O\n0.191357 0.435640 0.412167 O\n0.440040 0.686138 0.660715 O\n0.692014 0.935433 0.902083 O\n0.310153 0.065258 0.098428 O\n0.561925 0.315017 0.349221 O\n0.814342 0.564387 0.590097 O\n0.063536 0.814595 0.838619 O\n0.208262 0.036083 0.444681 O\n0.458457 0.287071 0.696502 O\n0.706678 0.536991 0.945686 O\n0.957056 0.785865 0.193325 O\n0.048211 0.216289 0.799394 O\n0.296972 0.466861 0.051081 O\n0.547858 0.715685 0.298142 O\n0.798852 0.965304 0.546691 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Ca",
"Mn",
"Zn",
"As",
"H",
"O"
],
"chemical_system": "As-Ca-H-Mn-O-Zn",
"density": 4.047109337882214,
"density_atomic": 0.09269250680783793,
"volume": 776.7618168884369,
"volume_molar": 6.496901386521545,
"formula_full": "Ca4 Mn4 Zn4 As8 H12 O40",
"formula_reduced": "CaMnZnAs2H3O10",
"formula_anonymous": "ABCD2E3F10",
"energy": -463.13172843,
"energy_per_atom": -6.432385117083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -428.97972843,
"band_gap": 1.1903,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9998922,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.729000Z",
"spacegroup": 1
}
]
}