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{
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"results": [
{
"id": "mp-726134",
"created_at": "2022-09-04T14:44:12.559552Z",
"structure_string": "Ba2 Br4 O14\n1.0\n4.110348 6.352812 0.000000\n-4.110348 6.352812 0.000000\n0.000000 5.755141 6.887625\nBa Br O\n2 4 14\ndirect\n0.348813 0.651187 0.250000 Ba\n0.651187 0.348813 0.750000 Ba\n0.785660 0.831342 0.194991 Br\n0.831342 0.785660 0.694990 Br\n0.214340 0.168658 0.805009 Br\n0.168658 0.214340 0.305009 Br\n0.714787 0.901459 0.018532 O\n0.901459 0.714787 0.518532 O\n0.285213 0.098541 0.981468 O\n0.098541 0.285213 0.481468 O\n0.050028 0.744587 0.108601 O\n0.744587 0.050028 0.608601 O\n0.949972 0.255413 0.891399 O\n0.255413 0.949972 0.391399 O\n0.675361 0.609438 0.367311 O\n0.609438 0.675361 0.867311 O\n0.324639 0.390562 0.632689 O\n0.390562 0.324639 0.132689 O\n0.703404 0.296596 0.250000 O\n0.296596 0.703404 0.750000 O\n",
"nsites": 20,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Ba-Br-O",
"density": 3.7774365899106153,
"density_atomic": 0.055601423467207624,
"volume": 359.70302112490907,
"volume_molar": 10.830911125057279,
"formula_full": "Ba2 Br4 O14",
"formula_reduced": "BaBr2O7",
"formula_anonymous": "AB2C7",
"energy": -95.31538282,
"energy_per_atom": -4.765769141,
"energy_above_hull": null,
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"energy_uncorrected": -85.69738282,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.900000Z",
"spacegroup": 15
},
{
"id": "mp-758536",
"created_at": "2022-09-04T14:44:12.560060Z",
"structure_string": "K4 Al8 P8 H16 O44\n1.0\n9.104133 0.000000 0.000000\n0.000000 9.960346 0.000000\n0.000000 0.000000 10.080764\nK Al P H O\n4 8 8 16 44\ndirect\n0.241044 0.980587 0.356832 K\n0.258956 0.019413 0.856832 K\n0.741044 0.519413 0.643168 K\n0.758956 0.480587 0.143168 K\n0.086303 0.729575 0.650277 Al\n0.137748 0.501717 0.181311 Al\n0.362252 0.498283 0.681311 Al\n0.413697 0.270425 0.150277 Al\n0.586303 0.770425 0.349723 Al\n0.637748 0.998283 0.818689 Al\n0.862252 0.001717 0.318689 Al\n0.913697 0.229575 0.849723 Al\n0.072074 0.524503 0.865737 P\n0.075163 0.200774 0.138075 P\n0.424837 0.799226 0.638075 P\n0.427926 0.475497 0.365737 P\n0.572074 0.975497 0.134263 P\n0.575163 0.299226 0.861925 P\n0.924837 0.700774 0.361925 P\n0.927926 0.024503 0.634263 P\n0.017382 0.411139 0.496310 H\n0.090945 0.794031 0.039430 H\n0.165651 0.296401 0.678801 H\n0.174646 0.743700 0.231588 H\n0.325354 0.256300 0.731588 H\n0.334349 0.703599 0.178801 H\n0.409055 0.205969 0.539430 H\n0.482618 0.588861 0.996310 H\n0.517382 0.088861 0.503690 H\n0.590945 0.705969 0.960570 H\n0.665651 0.203599 0.321199 H\n0.674646 0.756300 0.768412 H\n0.825354 0.243700 0.268412 H\n0.834349 0.796401 0.821199 H\n0.909055 0.294031 0.460570 H\n0.982618 0.911139 0.003690 H\n0.008208 0.392457 0.811107 O\n0.002989 0.089089 0.219850 O\n0.997409 0.647069 0.793709 O\n0.026598 0.195654 0.992028 O\n0.046578 0.538389 0.016280 O\n0.031998 0.338117 0.199585 O\n0.082627 0.879474 0.992497 O\n0.190164 0.568634 0.618807 O\n0.227931 0.689157 0.166737 O\n0.243049 0.173632 0.141859 O\n0.241170 0.532579 0.837229 O\n0.258830 0.467421 0.337229 O\n0.256951 0.826368 0.641859 O\n0.272069 0.310843 0.666737 O\n0.309836 0.431366 0.118807 O\n0.417373 0.120526 0.492497 O\n0.468002 0.661883 0.699585 O\n0.453422 0.461611 0.516280 O\n0.473402 0.804346 0.492028 O\n0.502591 0.352931 0.293709 O\n0.497011 0.910911 0.719850 O\n0.491792 0.607543 0.311107 O\n0.508208 0.107543 0.188893 O\n0.502989 0.410911 0.780150 O\n0.497409 0.852931 0.206291 O\n0.526598 0.304346 0.007972 O\n0.546578 0.961611 0.983720 O\n0.531998 0.161883 0.800415 O\n0.582627 0.620526 0.007503 O\n0.690164 0.931366 0.381193 O\n0.727931 0.810843 0.833263 O\n0.743049 0.326368 0.858141 O\n0.741170 0.967421 0.162771 O\n0.758830 0.032579 0.662771 O\n0.756951 0.673632 0.358141 O\n0.772069 0.189157 0.333263 O\n0.809836 0.068634 0.881193 O\n0.917373 0.379474 0.507503 O\n0.968002 0.838117 0.300415 O\n0.953422 0.038389 0.483720 O\n0.973402 0.695654 0.507972 O\n0.002591 0.147069 0.706291 O\n0.997011 0.589089 0.280150 O\n0.991792 0.892457 0.688893 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"K",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-K-O-P",
"density": 2.434398009529126,
"density_atomic": 0.08751520625577816,
"volume": 914.1268520374198,
"volume_molar": 6.881250719331293,
"formula_full": "K4 Al8 P8 H16 O44",
"formula_reduced": "KAl2P2H4O11",
"formula_anonymous": "AB2C2D4E11",
"energy": -538.30141929,
"energy_per_atom": -6.728767741125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -508.07341929000006,
"band_gap": 0.7236000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0063757,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.993000Z",
"spacegroup": 19
},
{
"id": "mp-777331",
"created_at": "2022-09-04T14:44:10.076970Z",
"structure_string": "Na4 Ni7 O16\n1.0\n7.097340 0.000000 0.000000\n3.186119 6.391497 0.000000\n1.636094 2.231848 6.985608\nNa Ni O\n4 7 16\ndirect\n0.037318 0.459795 0.668513 Na\n0.598206 0.896817 0.186694 Na\n0.382277 0.632587 0.119207 Na\n0.162324 0.347626 0.102699 Na\n0.000622 0.004342 0.996981 Ni\n0.624001 0.371563 0.875279 Ni\n0.252583 0.755085 0.743424 Ni\n0.872170 0.119894 0.627084 Ni\n0.500831 0.494638 0.504471 Ni\n0.124672 0.875837 0.375015 Ni\n0.749995 0.244429 0.253208 Ni\n0.105852 0.722474 0.979483 O\n0.867093 0.303639 0.993608 O\n0.510549 0.672143 0.828114 O\n0.005260 0.825586 0.628681 O\n0.756429 0.071904 0.881355 O\n0.372267 0.454102 0.763129 O\n0.747298 0.413177 0.623421 O\n0.374032 0.796718 0.485004 O\n0.884487 0.946730 0.252083 O\n0.116299 0.055662 0.740281 O\n0.628904 0.196624 0.507066 O\n0.246672 0.574942 0.411888 O\n0.651899 0.524453 0.271936 O\n0.222126 0.971518 0.120433 O\n0.991648 0.171380 0.374292 O\n0.525932 0.285286 0.129642 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 3.976270157877804,
"density_atomic": 0.08520426857163228,
"volume": 316.88553229349964,
"volume_molar": 7.067886223255483,
"formula_full": "Na4 Ni7 O16",
"formula_reduced": "Na4Ni7O16",
"formula_anonymous": "A4B7C16",
"energy": -151.9186848,
"energy_per_atom": -5.626617955555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -123.13968479999998,
"band_gap": 1.0172,
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"is_magnetic": true,
"total_magnetization": 2.3e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.039000Z",
"spacegroup": 1
},
{
"id": "mp-774240",
"created_at": "2022-09-04T14:44:15.204652Z",
"structure_string": "Na3 Li3 Mn2 P2 C2 O14\n1.0\n5.079335 0.000000 0.000000\n0.010149 6.719647 0.000000\n0.151298 0.039161 8.758358\nNa Li Mn P C O\n3 3 2 2 2 14\ndirect\n0.756558 0.743653 0.084015 Na\n0.250846 0.001918 0.252158 Na\n0.750628 0.498568 0.748078 Na\n0.226047 0.525248 0.272548 Li\n0.773210 0.021857 0.730128 Li\n0.253084 0.246461 0.912295 Li\n0.776490 0.255940 0.359307 Mn\n0.224042 0.755347 0.644202 Mn\n0.705208 0.752344 0.412562 P\n0.296056 0.251123 0.593533 P\n0.731004 0.241654 0.044606 C\n0.266167 0.741910 0.947045 C\n0.284523 0.723778 0.094863 O\n0.976506 0.246184 0.084378 O\n0.544230 0.260188 0.147684 O\n0.778732 0.938931 0.315118 O\n0.825235 0.570969 0.325772 O\n0.398211 0.730194 0.420712 O\n0.189662 0.266696 0.428008 O\n0.806824 0.767570 0.578059 O\n0.602323 0.229472 0.580283 O\n0.225504 0.435374 0.693196 O\n0.178938 0.071257 0.684010 O\n0.476602 0.756389 0.861423 O\n0.037622 0.746779 0.883423 O\n0.665748 0.220195 0.902596 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.830917120090863,
"density_atomic": 0.08697558104766386,
"volume": 298.93447892865044,
"volume_molar": 6.923944269713797,
"formula_full": "Na3 Li3 Mn2 P2 C2 O14",
"formula_reduced": "Na3Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -188.5557095,
"energy_per_atom": -7.252142673076923,
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"band_gap": 3.5313,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:29.025000Z",
"spacegroup": 1
},
{
"id": "mp-1214706",
"created_at": "2022-09-04T14:44:12.580972Z",
"structure_string": "Ba4 Cr2 F12\n1.0\n3.063332 -8.061121 0.000000\n3.063332 8.061121 0.000000\n0.000000 0.000000 6.079009\nBa Cr F\n4 2 12\ndirect\n0.154038 0.845962 0.500000 Ba\n0.845962 0.154038 0.500000 Ba\n0.345962 0.654038 0.000000 Ba\n0.654038 0.345962 0.000000 Ba\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.374763 0.625237 0.500000 F\n0.625237 0.374763 0.500000 F\n0.125237 0.874763 0.000000 F\n0.874763 0.125237 0.000000 F\n0.737134 0.737134 0.730674 F\n0.262866 0.262866 0.269326 F\n0.762866 0.762866 0.230674 F\n0.237134 0.237134 0.769326 F\n0.499088 0.999088 0.750000 F\n0.500912 0.000912 0.250000 F\n0.000912 0.500912 0.250000 F\n0.999088 0.499088 0.750000 F\n",
"nsites": 18,
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"elements": [
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"Cr",
"F"
],
"chemical_system": "Ba-Cr-F",
"density": 4.874288533457235,
"density_atomic": 0.05995428324452122,
"volume": 300.2287580786797,
"volume_molar": 10.044554674165536,
"formula_full": "Ba4 Cr2 F12",
"formula_reduced": "Ba2CrF6",
"formula_anonymous": "AB2C6",
"energy": -116.09714051,
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"band_gap": 2.4321,
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"is_magnetic": true,
"total_magnetization": 7.9973115,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.101000Z",
"spacegroup": 64
},
{
"id": "mp-1222911",
"created_at": "2022-09-04T14:44:12.593948Z",
"structure_string": "La1 Ce1 Al2 O6\n1.0\n3.795297 0.000000 0.000000\n0.000000 3.795297 0.000000\n0.000000 0.000000 7.606177\nLa Ce Al O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 La\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.751051 Al\n0.000000 0.000000 0.248949 Al\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.751045 O\n0.000000 0.500000 0.248955 O\n0.500000 0.000000 0.751045 O\n0.500000 0.000000 0.248955 O\n",
"nsites": 10,
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"elements": [
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"Ce",
"Al",
"O"
],
"chemical_system": "Al-Ce-La-O",
"density": 6.50173312997502,
"density_atomic": 0.09127293965328782,
"volume": 109.56149805173698,
"volume_molar": 6.59794763144026,
"formula_full": "La1 Ce1 Al2 O6",
"formula_reduced": "LaCeAl2O6",
"formula_anonymous": "ABC2D6",
"energy": -84.64009575,
"energy_per_atom": -8.464009575,
"energy_above_hull": null,
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"energy_uncorrected": -80.51809575,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:25.877000Z",
"spacegroup": 123
},
{
"id": "mp-1182704",
"created_at": "2022-09-04T14:44:14.878232Z",
"structure_string": "Ca12 Zn24 P24 O120\n1.0\n16.696070 0.000000 0.000000\n0.000000 22.805522 0.000000\n0.000000 0.000000 6.716860\nCa Zn P O\n12 24 24 120\ndirect\n0.737932 0.544988 0.256324 Ca\n0.262068 0.455012 0.756324 Ca\n0.737932 0.955012 0.756324 Ca\n0.262068 0.044988 0.256324 Ca\n0.754267 0.620779 0.752060 Ca\n0.245733 0.379221 0.252060 Ca\n0.754267 0.879221 0.252060 Ca\n0.245733 0.120779 0.752060 Ca\n0.757635 0.288641 0.766842 Ca\n0.242365 0.711359 0.266842 Ca\n0.757635 0.211359 0.266842 Ca\n0.242365 0.788641 0.766842 Ca\n0.541157 0.419729 0.199590 Zn\n0.458843 0.580271 0.699590 Zn\n0.541157 0.080271 0.699590 Zn\n0.458843 0.919729 0.199590 Zn\n0.972266 0.417014 0.321922 Zn\n0.027734 0.582986 0.821922 Zn\n0.972266 0.082986 0.821922 Zn\n0.027734 0.917014 0.321922 Zn\n0.463617 0.585739 0.201197 Zn\n0.536383 0.414261 0.701197 Zn\n0.463617 0.914261 0.701197 Zn\n0.536383 0.085739 0.201197 Zn\n0.031218 0.584356 0.319963 Zn\n0.968782 0.415644 0.819963 Zn\n0.031218 0.915644 0.819963 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