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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=10363",
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"results": [
{
"id": "mp-1223701",
"created_at": "2022-09-04T14:41:51.457790Z",
"structure_string": "K1 Rb1 Mn2 Ga4 P6 H8 O28\n1.0\n6.530511 5.177933 -2.167640\n6.530511 -5.177933 -2.167640\n-0.004582 0.000000 -8.980993\nK Rb Mn Ga P H O\n1 1 2 4 6 8 28\ndirect\n0.360376 0.639624 0.250000 K\n0.639363 0.360637 0.750000 Rb\n0.717448 0.282552 0.250000 Mn\n0.282451 0.717549 0.750000 Mn\n0.754911 0.904034 0.071531 Ga\n0.095966 0.245089 0.428469 Ga\n0.245181 0.095799 0.928705 Ga\n0.904201 0.754819 0.571295 Ga\n0.000400 0.999600 0.750000 P\n0.000556 0.999444 0.250000 P\n0.836493 0.583249 0.324588 P\n0.416751 0.163507 0.175412 P\n0.162588 0.417045 0.675194 P\n0.582955 0.837412 0.824806 P\n0.466535 0.219535 0.503549 H\n0.780465 0.533465 0.996451 H\n0.533205 0.780155 0.495894 H\n0.219845 0.466795 0.004106 H\n0.620589 0.077979 0.548575 H\n0.922021 0.379411 0.951425 H\n0.379224 0.921557 0.451108 H\n0.078443 0.620776 0.048892 H\n0.774269 0.680206 0.460961 O\n0.319794 0.225731 0.039039 O\n0.225444 0.320385 0.538609 O\n0.679615 0.774556 0.961391 O\n0.700035 0.502139 0.323150 O\n0.497861 0.299965 0.176850 O\n0.298062 0.499376 0.676273 O\n0.500624 0.701938 0.823727 O\n0.587447 0.192667 0.492014 O\n0.807333 0.412553 0.007986 O\n0.412387 0.806364 0.506549 O\n0.193636 0.587613 0.993451 O\n0.005486 0.461591 0.338860 O\n0.538409 0.994514 0.161140 O\n0.993164 0.538001 0.661361 O\n0.461999 0.006836 0.838639 O\n0.849778 0.031504 0.884069 O\n0.968496 0.150222 0.615931 O\n0.151643 0.967026 0.116230 O\n0.032974 0.848357 0.383770 O\n0.881076 0.702880 0.163982 O\n0.297120 0.118924 0.336018 O\n0.118962 0.296970 0.835809 O\n0.703030 0.881038 0.664191 O\n0.024801 0.834173 0.696847 O\n0.165827 0.975199 0.803153 O\n0.975737 0.164978 0.303191 O\n0.835022 0.024263 0.196809 O\n",
"nsites": 50,
"nelements": 7,
"elements": [
"K",
"Rb",
"Mn",
"Ga",
"P",
"H",
"O"
],
"chemical_system": "Ga-H-K-Mn-O-P-Rb",
"density": 3.157792733735995,
"density_atomic": 0.08230733116293733,
"volume": 607.4793009752551,
"volume_molar": 7.316651718518784,
"formula_full": "K1 Rb1 Mn2 Ga4 P6 H8 O28",
"formula_reduced": "KRbMn2Ga4P6(H2O7)4",
"formula_anonymous": "ABC2D4E6F8G28",
"energy": -344.95148328,
"energy_per_atom": -6.8990296656,
"energy_above_hull": null,
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"energy_uncorrected": -322.37948328,
"band_gap": 3.3545,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0014863,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.145000Z",
"spacegroup": 5
},
{
"id": "mp-626644",
"created_at": "2022-09-04T14:41:51.723261Z",
"structure_string": "Ca1 H2 O2\n1.0\n1.795717 3.158491 0.000000\n-1.795717 3.158491 0.000000\n0.000000 0.632559 4.971124\nCa H O\n1 2 2\ndirect\n0.054965 0.945035 0.000000 Ca\n0.853090 0.569135 0.583473 H\n0.430865 0.146910 0.416527 H\n0.745936 0.638763 0.769702 O\n0.361237 0.254064 0.230298 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"H",
"O"
],
"chemical_system": "Ca-H-O",
"density": 2.1818368451604693,
"density_atomic": 0.08866819638222928,
"volume": 56.39000457893707,
"volume_molar": 6.791770900628071,
"formula_full": "Ca1 H2 O2",
"formula_reduced": "Ca(HO)2",
"formula_anonymous": "AB2C2",
"energy": -29.4780385,
"energy_per_atom": -5.8956077,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -28.1040385,
"band_gap": 4.2186,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001492,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.481000Z",
"spacegroup": 5
},
{
"id": "mp-1233707",
"created_at": "2022-09-04T14:41:52.090440Z",
"structure_string": "Ca1 V4 Ni2 O12\n1.0\n6.884233 0.017882 0.079234\n-0.688535 6.848360 -0.078150\n-1.349244 1.216863 5.343963\nCa V Ni O\n1 4 2 12\ndirect\n0.299773 0.300413 0.250181 Ca\n0.197660 0.612498 0.730787 V\n0.394788 0.815510 0.238025 V\n0.612187 0.198501 0.769088 V\n0.814768 0.395249 0.261953 V\n0.081171 0.081619 0.750094 Ni\n0.917456 0.918043 0.249952 Ni\n0.039230 0.808016 0.632968 O\n0.089329 0.375592 0.812707 O\n0.196066 0.987820 0.133938 O\n0.330302 0.604754 0.500493 O\n0.375276 0.090323 0.687314 O\n0.357411 0.634977 0.018418 O\n0.604678 0.330832 0.999588 O\n0.633547 0.907361 0.299912 O\n0.634670 0.358246 0.481685 O\n0.807315 0.039747 0.866852 O\n0.907306 0.633754 0.200140 O\n0.987066 0.196745 0.365905 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ca",
"V",
"Ni",
"O"
],
"chemical_system": "Ca-Ni-O-V",
"density": 3.6262522542156606,
"density_atomic": 0.07500009557804711,
"volume": 253.33301049234117,
"volume_molar": 8.02951078073387,
"formula_full": "Ca1 V4 Ni2 O12",
"formula_reduced": "CaV4(NiO6)2",
"formula_anonymous": "AB2C4D12",
"energy": -148.071489,
"energy_per_atom": -7.793236263157896,
"energy_above_hull": null,
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"energy_uncorrected": -127.945489,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.788086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.337000Z",
"spacegroup": 5
},
{
"id": "mp-1224849",
"created_at": "2022-09-04T14:41:52.113337Z",
"structure_string": "Ga2 Ag2 Te1 Se3\n1.0\n3.060610 6.482169 0.000000\n-3.060610 6.482169 0.000000\n0.000000 2.854990 5.477046\nGa Ag Te Se\n2 2 1 3\ndirect\n0.745675 0.513218 0.610228 Ga\n0.486782 0.254325 0.389772 Ga\n0.261883 0.994374 0.129249 Ag\n0.005626 0.738117 0.870751 Ag\n0.853108 0.146892 0.000000 Te\n0.400108 0.599892 0.500000 Se\n0.123414 0.376595 0.280037 Se\n0.623405 0.876586 0.719963 Se\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ga",
"Ag",
"Te",
"Se"
],
"chemical_system": "Ag-Ga-Se-Te",
"density": 5.498866596064178,
"density_atomic": 0.03681164798761681,
"volume": 217.32251711988405,
"volume_molar": 16.359334855168143,
"formula_full": "Ga2 Ag2 Te1 Se3",
"formula_reduced": "Ga2Ag2TeSe3",
"formula_anonymous": "AB2C2D3",
"energy": -30.42211479,
"energy_per_atom": -3.80276434875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -28.58411479,
"band_gap": 0.2366000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006161,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.633000Z",
"spacegroup": 5
},
{
"id": "mp-1080266",
"created_at": "2022-09-04T14:41:52.620434Z",
"structure_string": "Ce4 Se8\n1.0\n6.876022 5.990621 0.000000\n-6.876022 5.990621 0.000000\n0.000000 5.085180 9.955922\nCe Se\n4 8\ndirect\n0.206888 0.209183 0.781266 Ce\n0.790817 0.793112 0.218734 Ce\n0.217105 0.579750 0.362043 Ce\n0.420250 0.782895 0.637957 Ce\n0.219260 0.780740 0.500000 Se\n0.935632 0.064368 0.000000 Se\n0.715599 0.860194 0.448690 Se\n0.139806 0.284401 0.551310 Se\n0.359392 0.475522 0.802582 Se\n0.524478 0.640608 0.197418 Se\n0.007755 0.617233 0.230049 Se\n0.382767 0.992245 0.769951 Se\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 2.4135551756367253,
"density_atomic": 0.014630550340965982,
"volume": 820.2015454196305,
"volume_molar": 41.16140965072124,
"formula_full": "Ce4 Se8",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -68.68704862999999,
"energy_per_atom": -5.723920719166666,
"energy_above_hull": null,
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"energy_uncorrected": -64.91104863,
"band_gap": 0.9660999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004226,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.606000Z",
"spacegroup": 5
},
{
"id": "mp-1323588",
"created_at": "2022-09-04T14:41:52.952338Z",
"structure_string": "Zn1 Cu4 Sn2 Se8\n1.0\n2.853931 6.353540 0.000000\n-2.853931 6.353540 0.000000\n0.000000 5.100135 10.198605\nZn Cu Sn Se\n1 4 2 8\ndirect\n0.001008 0.998992 0.500000 Zn\n0.764445 0.741966 0.370407 Cu\n0.738080 0.754454 0.880896 Cu\n0.245546 0.261920 0.119104 Cu\n0.258034 0.235555 0.629593 Cu\n0.502975 0.496655 0.241972 Sn\n0.503345 0.497025 0.758028 Sn\n0.378797 0.890659 0.310793 Se\n0.365840 0.897870 0.817015 Se\n0.627252 0.103251 0.445388 Se\n0.636567 0.101933 0.949163 Se\n0.102130 0.634160 0.182985 Se\n0.109341 0.621203 0.689207 Se\n0.898067 0.363433 0.050837 Se\n0.896749 0.372748 0.554612 Se\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Zn",
"Cu",
"Sn",
"Se"
],
"chemical_system": "Cu-Se-Sn-Zn",
"density": 5.336896716999331,
"density_atomic": 0.04055657339084851,
"volume": 369.8537313653996,
"volume_molar": 14.84874153929109,
"formula_full": "Zn1 Cu4 Sn2 Se8",
"formula_reduced": "ZnCu4(SnSe4)2",
"formula_anonymous": "AB2C4D8",
"energy": -61.88481764,
"energy_per_atom": -4.125654509333334,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0031576,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.921000Z",
"spacegroup": 5
},
{
"id": "mp-600237",
"created_at": "2022-09-04T14:41:52.516272Z",
"structure_string": "Ag8 C16 O16\n1.0\n3.604441 10.166326 0.000000\n-3.604441 10.166326 0.000000\n0.000000 1.794824 7.421636\nAg C O\n8 16 16\ndirect\n0.077444 0.095675 0.056090 Ag\n0.921212 0.910583 0.441243 Ag\n0.904325 0.922556 0.943910 Ag\n0.089417 0.078788 0.558757 Ag\n0.533978 0.154382 0.188408 Ag\n0.149137 0.539382 0.689935 Ag\n0.845618 0.466022 0.811592 Ag\n0.460618 0.850863 0.310065 Ag\n0.388669 0.019109 0.771669 C\n0.458681 0.445686 0.836025 C\n0.607468 0.991169 0.730256 C\n0.445103 0.459757 0.335444 C\n0.008831 0.392532 0.269744 C\n0.504398 0.005158 0.612359 C\n0.633206 0.355565 0.229343 C\n0.354781 0.633311 0.729029 C\n0.980891 0.611331 0.228331 C\n0.644435 0.366794 0.770657 C\n0.000056 0.508447 0.113889 C\n0.540243 0.554897 0.664556 C\n0.554314 0.541319 0.163975 C\n0.491553 0.999944 0.886111 C\n0.994842 0.495602 0.387641 C\n0.366689 0.645219 0.270971 C\n0.253442 0.040675 0.792695 O\n0.827409 0.203550 0.800734 O\n0.998963 0.513463 0.947606 O\n0.512095 0.002631 0.446377 O\n0.400530 0.384938 0.934252 O\n0.175112 0.795469 0.704063 O\n0.486537 0.001037 0.052394 O\n0.796450 0.172591 0.199266 O\n0.997369 0.487905 0.553623 O\n0.959325 0.746558 0.207305 O\n0.600783 0.614421 0.564129 O\n0.034061 0.258401 0.295091 O\n0.204531 0.824888 0.295937 O\n0.385579 0.399217 0.435871 O\n0.741599 0.965939 0.704909 O\n0.615062 0.599470 0.065748 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ag",
"C",
"O"
],
"chemical_system": "Ag-C-O",
"density": 4.002724513097296,
"density_atomic": 0.07354080718862513,
"volume": 543.9157051595018,
"volume_molar": 8.188842345112947,
"formula_full": "Ag8 C16 O16",
"formula_reduced": "Ag(CO)2",
"formula_anonymous": "AB2C2",
"energy": -274.57772095,
"energy_per_atom": -6.864443023750001,
"energy_above_hull": null,
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"energy_uncorrected": -263.58572095,
"band_gap": 0.7095,
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"updated_at": "2021-11-28T01:35:39.183000Z",
"spacegroup": 5
},
{
"id": "mp-770622",
"created_at": "2022-09-04T14:41:53.175244Z",
"structure_string": "Li24 Mn11 Cr1 O36\n1.0\n12.965989 2.503155 0.000000\n-12.965989 2.503155 0.000000\n0.000000 1.604812 9.592202\nLi Mn Cr O\n24 11 1 36\ndirect\n0.720856 0.778550 0.249910 Li\n0.666354 0.830787 0.752328 Li\n0.221450 0.279144 0.750090 Li\n0.416364 0.583636 0.500000 Li\n0.606890 0.880910 0.251264 Li\n0.169213 0.333646 0.247672 Li\n0.916386 0.083614 0.000000 Li\n0.119090 0.393110 0.748736 Li\n0.546897 0.938056 0.750156 Li\n0.061944 0.453103 0.249844 Li\n0.504105 0.003182 0.251783 Li\n0.249620 0.750380 0.000000 Li\n0.996818 0.495895 0.748217 Li\n0.749974 0.250026 0.500000 Li\n0.950568 0.559081 0.249208 Li\n0.440919 0.049432 0.750792 Li\n0.890679 0.616715 0.748735 Li\n0.083840 0.916160 0.500000 Li\n0.383285 0.109321 0.251265 Li\n0.834433 0.668702 0.247299 Li\n0.583123 0.416877 0.000000 Li\n0.784259 0.724924 0.747698 Li\n0.331298 0.165567 0.752701 Li\n0.275076 0.215741 0.252302 Li\n0.472253 0.527747 0.000000 Mn\n0.972499 0.027501 0.500000 Mn\n0.360798 0.639202 0.000000 Mn\n0.305466 0.694534 0.500000 Mn\n0.805540 0.194460 0.000000 Mn\n0.194124 0.805876 0.500000 Mn\n0.138999 0.861001 0.000000 Mn\n0.694281 0.305719 0.000000 Mn\n0.638883 0.361117 0.500000 Mn\n0.027498 0.972502 0.000000 Mn\n0.527643 0.472357 0.500000 Mn\n0.860249 0.139751 0.500000 Cr\n0.834636 0.882565 0.887185 O\n0.617575 0.665205 0.612057 O\n0.117435 0.165364 0.112815 O\n0.814201 0.980508 0.385873 O\n0.334795 0.382425 0.387943 O\n0.523641 0.690722 0.113245 O\n0.309278 0.476359 0.886755 O\n0.493637 0.779942 0.612401 O\n0.019492 0.185799 0.614127 O\n0.450103 0.831674 0.112192 O\n0.998785 0.284914 0.112582 O\n0.220058 0.506363 0.387599 O\n0.168326 0.549897 0.887808 O\n0.715086 0.001215 0.887418 O\n0.953517 0.333537 0.611386 O\n0.355954 0.856354 0.614103 O\n0.143646 0.644046 0.385897 O\n0.666463 0.046483 0.388614 O\n0.335496 0.954494 0.111402 O\n0.855533 0.355614 0.113895 O\n0.644386 0.144467 0.886105 O\n0.045506 0.664504 0.888598 O\n0.284902 0.000147 0.611396 O\n0.832369 0.451567 0.611993 O\n0.788610 0.502558 0.111830 O\n0.999853 0.715098 0.388604 O\n0.548433 0.167631 0.388007 O\n0.980943 0.814316 0.885478 O\n0.497442 0.211390 0.888170 O\n0.691392 0.524645 0.612940 O\n0.475355 0.308608 0.387060 O\n0.667931 0.620574 0.111530 O\n0.185684 0.019057 0.114522 O\n0.882081 0.834485 0.387748 O\n0.379426 0.332069 0.888470 O\n0.165515 0.117919 0.612252 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.7306707527758025,
"density_atomic": 0.11563539634405397,
"volume": 622.6467178421383,
"volume_molar": 5.207869692496334,
"formula_full": "Li24 Mn11 Cr1 O36",
"formula_reduced": "Li24Mn11CrO36",
"formula_anonymous": "AB11C24D36",
"energy": -492.33293954,
"energy_per_atom": -6.8379574936111105,
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"updated_at": "2021-11-28T01:35:31.709000Z",
"spacegroup": 5
},
{
"id": "mp-991343",
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{
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{
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"structure_string": "Li4 Mn2 O4 F2\n1.0\n2.945167 -0.060484 -0.049847\n1.524820 -2.640166 -0.002197\n0.242691 0.128490 -14.526401\nLi Mn O F\n4 2 4 2\ndirect\n0.985800 0.999870 0.993343 Li\n0.335603 0.325046 0.833098 Li\n0.332108 0.348209 0.333588 Li\n0.684639 0.651566 0.673121 Li\n0.007320 0.000658 0.502991 Mn\n0.657090 0.677790 0.164031 Mn\n0.008967 0.059783 0.242487 O\n0.304127 0.297757 0.085525 O\n0.358980 0.267751 0.581263 O\n0.655504 0.733620 0.424472 O\n0.007349 0.982779 0.752834 F\n0.662513 0.655171 0.913248 F\n",
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"volume": 111.57279756753762,
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"formula_full": "Li4 Mn2 O4 F2",
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{
"id": "mp-997499",
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"structure_string": "Tb2 Ta6 O18\n1.0\n2.781458 8.364592 0.000000\n-2.781458 8.364592 0.000000\n0.000000 5.573457 7.925179\nTb Ta O\n2 6 18\ndirect\n0.315972 0.326897 0.504997 Tb\n0.673103 0.684028 0.495003 Tb\n0.074611 0.075026 0.756995 Ta\n0.582528 0.581643 0.253877 Ta\n0.747457 0.748125 0.764272 Ta\n0.251875 0.252543 0.235728 Ta\n0.924974 0.925389 0.243005 Ta\n0.418357 0.417472 0.746123 Ta\n0.503058 0.496942 0.500000 O\n0.572758 0.095506 0.726376 O\n0.097130 0.572705 0.726286 O\n0.931737 0.421535 0.719064 O\n0.183748 0.168163 0.500114 O\n0.831837 0.816252 0.499886 O\n0.002237 0.997763 0.000000 O\n0.665822 0.662115 0.003868 O\n0.725572 0.247885 0.273610 O\n0.578465 0.068263 0.280936 O\n0.431869 0.918438 0.718835 O\n0.249348 0.726830 0.273109 O\n0.752115 0.274428 0.726390 O\n0.273170 0.750652 0.726891 O\n0.337885 0.334178 0.996132 O\n0.081562 0.568131 0.281165 O\n0.904494 0.427242 0.273624 O\n0.427295 0.902870 0.273714 O\n",
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}