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{
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"results": [
{
"id": "mp-1214840",
"created_at": "2022-09-04T14:43:00.015345Z",
"structure_string": "Ba8 Sc4 V12 O44\n1.0\n0.000000 -7.745338 0.000000\n-11.857664 0.000000 2.895291\n-0.052549 0.000000 -11.500537\nBa Sc V O\n8 4 12 44\ndirect\n0.269856 0.774576 0.943772 Ba\n0.730144 0.225424 0.056228 Ba\n0.769856 0.225424 0.556228 Ba\n0.230144 0.774576 0.443772 Ba\n0.748125 0.556520 0.890011 Ba\n0.251875 0.443480 0.109989 Ba\n0.248125 0.443480 0.609989 Ba\n0.751875 0.556520 0.390011 Ba\n0.493828 0.998330 0.757265 Sc\n0.506172 0.001670 0.242735 Sc\n0.993828 0.001670 0.742735 Sc\n0.006172 0.998330 0.257265 Sc\n0.752510 0.905475 0.974520 V\n0.247490 0.094525 0.025480 V\n0.252510 0.094525 0.525480 V\n0.747490 0.905475 0.474520 V\n0.519437 0.687902 0.673644 V\n0.480563 0.312098 0.326356 V\n0.019437 0.312098 0.826356 V\n0.980563 0.687902 0.173644 V\n0.981022 0.691147 0.672471 V\n0.018978 0.308853 0.327529 V\n0.481022 0.308853 0.827529 V\n0.518978 0.691147 0.172471 V\n0.449004 0.827066 0.716442 O\n0.550996 0.172934 0.283558 O\n0.949004 0.172934 0.783558 O\n0.050996 0.827066 0.216442 O\n0.545292 0.168592 0.800717 O\n0.454708 0.831408 0.199283 O\n0.045292 0.831408 0.699283 O\n0.954708 0.168592 0.300717 O\n0.750390 0.665915 0.667182 O\n0.249610 0.334085 0.332818 O\n0.250390 0.334085 0.832818 O\n0.749610 0.665915 0.167182 O\n0.943401 0.373782 0.964377 O\n0.056599 0.626218 0.035623 O\n0.443401 0.626218 0.535623 O\n0.556599 0.373782 0.464377 O\n0.939110 0.388920 0.731931 O\n0.060890 0.611080 0.268069 O\n0.439110 0.611080 0.768069 O\n0.560890 0.388920 0.231931 O\n0.798005 0.988181 0.622310 O\n0.201995 0.011819 0.377690 O\n0.298005 0.011819 0.877690 O\n0.701995 0.988181 0.122310 O\n0.965074 0.877282 0.971435 O\n0.034926 0.122718 0.028565 O\n0.465074 0.122718 0.528565 O\n0.534926 0.877282 0.471435 O\n0.636565 0.783956 0.945541 O\n0.363435 0.216044 0.054459 O\n0.136565 0.216044 0.554459 O\n0.863435 0.783956 0.445541 O\n0.709613 0.984120 0.862327 O\n0.290387 0.015880 0.137673 O\n0.209613 0.015880 0.637673 O\n0.790387 0.984120 0.362327 O\n0.560195 0.369006 0.719908 O\n0.439805 0.630994 0.280092 O\n0.060195 0.630994 0.780092 O\n0.939805 0.369006 0.219908 O\n0.564789 0.384024 0.959435 O\n0.435211 0.615976 0.040565 O\n0.064789 0.615976 0.540565 O\n0.935211 0.384024 0.459435 O\n",
"nsites": 68,
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"elements": [
"Ba",
"Sc",
"V",
"O"
],
"chemical_system": "Ba-O-Sc-V",
"density": 4.073135194283009,
"density_atomic": 0.06430829793128949,
"volume": 1057.4063097215685,
"volume_molar": 9.364484761258003,
"formula_full": "Ba8 Sc4 V12 O44",
"formula_reduced": "Ba2ScV3O11",
"formula_anonymous": "AB2C3D11",
"energy": -567.46271187,
"energy_per_atom": -8.345039880441178,
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"energy_uncorrected": -516.83471187,
"band_gap": 3.2262,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:36:02.907000Z",
"spacegroup": 14
},
{
"id": "mp-818685",
"created_at": "2022-09-04T14:43:00.034982Z",
"structure_string": "Cr8 Fe4 N4 O32\n1.0\n5.587025 0.000000 0.000000\n0.000000 8.827124 0.000000\n0.000000 0.000000 14.784753\nCr Fe N O\n8 4 4 32\ndirect\n0.750000 0.257885 0.840251 Cr\n0.750000 0.242115 0.340251 Cr\n0.250000 0.742115 0.159749 Cr\n0.250000 0.757885 0.659749 Cr\n0.750000 0.816536 0.934398 Cr\n0.750000 0.683464 0.434398 Cr\n0.250000 0.183464 0.065602 Cr\n0.250000 0.316536 0.565602 Cr\n0.250000 0.004564 0.842874 Fe\n0.250000 0.495436 0.342874 Fe\n0.750000 0.995436 0.157126 Fe\n0.750000 0.504564 0.657126 Fe\n0.250000 0.531892 0.873727 N\n0.250000 0.968108 0.373727 N\n0.750000 0.468108 0.126273 N\n0.750000 0.031892 0.626273 N\n0.750000 0.639943 0.962018 O\n0.750000 0.860057 0.462018 O\n0.250000 0.360057 0.037982 O\n0.250000 0.139943 0.537982 O\n0.250000 0.786232 0.552837 O\n0.250000 0.713768 0.052837 O\n0.750000 0.213768 0.447163 O\n0.750000 0.286232 0.947163 O\n0.250000 0.072380 0.973907 O\n0.250000 0.427620 0.473907 O\n0.750000 0.927620 0.026093 O\n0.750000 0.572380 0.526093 O\n0.250000 0.925628 0.714527 O\n0.250000 0.574372 0.214527 O\n0.750000 0.074372 0.285473 O\n0.750000 0.425628 0.785473 O\n0.995391 0.155057 0.812031 O\n0.504609 0.344943 0.312031 O\n0.495391 0.844943 0.187969 O\n0.004609 0.655057 0.687969 O\n0.004609 0.844943 0.187969 O\n0.495391 0.655057 0.687969 O\n0.504609 0.155057 0.812031 O\n0.995391 0.344943 0.312031 O\n0.005452 0.353074 0.629763 O\n0.494548 0.146926 0.129763 O\n0.505452 0.646926 0.370237 O\n0.994548 0.853074 0.870237 O\n0.994548 0.646926 0.370237 O\n0.505452 0.853074 0.870237 O\n0.494548 0.353074 0.629763 O\n0.005452 0.146926 0.129763 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cr",
"Fe",
"N",
"O"
],
"chemical_system": "Cr-Fe-N-O",
"density": 2.7496072895903443,
"density_atomic": 0.06583052548867556,
"volume": 729.1450226727593,
"volume_molar": 9.147945752059892,
"formula_full": "Cr8 Fe4 N4 O32",
"formula_reduced": "Cr2FeNO8",
"formula_anonymous": "ABC2D8",
"energy": -345.96659835,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:06.530000Z",
"spacegroup": 62
},
{
"id": "mp-1204811",
"created_at": "2022-09-04T14:43:00.037619Z",
"structure_string": "In4 P8 Pb4 O32\n1.0\n11.205248 0.000000 0.000000\n0.000000 6.768974 0.000000\n0.000000 3.630216 9.085463\nIn P Pb O\n4 8 4 32\ndirect\n0.074915 0.626111 0.703929 In\n0.574915 0.373889 0.796071 In\n0.925085 0.373889 0.296071 In\n0.425085 0.626111 0.203929 In\n0.530004 0.845657 0.840642 P\n0.030004 0.154343 0.659358 P\n0.469996 0.154343 0.159358 P\n0.969996 0.845657 0.340642 P\n0.142831 0.613319 0.046193 P\n0.642831 0.386681 0.453807 P\n0.857169 0.386681 0.953807 P\n0.357169 0.613319 0.546193 P\n0.341969 0.104305 0.534875 Pb\n0.841969 0.895695 0.965125 Pb\n0.658031 0.895695 0.465125 Pb\n0.158031 0.104305 0.034875 Pb\n0.556534 0.191146 0.502888 O\n0.056534 0.808854 0.997112 O\n0.443466 0.808854 0.497112 O\n0.943466 0.191146 0.002888 O\n0.760592 0.303369 0.416346 O\n0.260592 0.696631 0.083654 O\n0.239408 0.696631 0.583654 O\n0.739408 0.303369 0.916346 O\n0.527533 0.710890 0.006913 O\n0.027533 0.289110 0.493087 O\n0.472467 0.289110 0.993087 O\n0.972467 0.710890 0.506913 O\n0.404217 0.918733 0.780401 O\n0.904217 0.081267 0.719599 O\n0.595783 0.081267 0.219599 O\n0.095783 0.918733 0.280401 O\n0.109969 0.956371 0.682066 O\n0.609969 0.043629 0.817934 O\n0.890031 0.043629 0.317934 O\n0.390031 0.956371 0.182066 O\n0.837974 0.469563 0.081448 O\n0.337974 0.530437 0.418552 O\n0.162026 0.530437 0.918552 O\n0.662026 0.469563 0.581448 O\n0.093755 0.423539 0.178654 O\n0.593755 0.576461 0.321346 O\n0.906245 0.576461 0.821346 O\n0.406245 0.423539 0.678654 O\n0.406364 0.287353 0.238234 O\n0.906364 0.712647 0.261766 O\n0.593636 0.712647 0.761766 O\n0.093636 0.287353 0.738234 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"In",
"P",
"Pb",
"O"
],
"chemical_system": "In-O-P-Pb",
"density": 4.934627223306027,
"density_atomic": 0.0696546083026785,
"volume": 689.1144917708798,
"volume_molar": 8.645717644166876,
"formula_full": "In4 P8 Pb4 O32",
"formula_reduced": "InP2PbO8",
"formula_anonymous": "ABC2D8",
"energy": -338.06845621,
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"updated_at": "2021-11-28T01:36:03.295000Z",
"spacegroup": 14
},
{
"id": "mp-1094760",
"created_at": "2022-09-04T14:43:00.044043Z",
"structure_string": "Ce2 Mg6\n1.0\n3.406577 -5.900365 0.000000\n3.406577 5.900365 0.000000\n0.000000 0.000000 5.187345\nCe Mg\n2 6\ndirect\n0.333333 0.666667 0.250000 Ce\n0.666667 0.333333 0.750000 Ce\n0.326771 0.163385 0.250000 Mg\n0.836615 0.163385 0.250000 Mg\n0.836615 0.673229 0.250000 Mg\n0.673229 0.836615 0.750000 Mg\n0.163385 0.326771 0.750000 Mg\n0.163385 0.836615 0.750000 Mg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg",
"density": 3.392732994884582,
"density_atomic": 0.03836346008487405,
"volume": 208.53176387898966,
"volume_molar": 15.697595437629493,
"formula_full": "Ce2 Mg6",
"formula_reduced": "CeMg3",
"formula_anonymous": "AB3",
"energy": -21.34861227,
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"updated_at": "2021-11-28T01:36:09.781000Z",
"spacegroup": 194
},
{
"id": "mp-1175316",
"created_at": "2022-09-04T14:43:00.080162Z",
"structure_string": "Li7 Mn5 O12\n1.0\n4.971666 -0.032207 -1.110638\n1.479247 7.382997 2.029229\n-0.204875 -0.109813 6.014191\nLi Mn O\n7 5 12\ndirect\n0.497078 0.162603 0.084482 Li\n0.513604 0.159738 0.584066 Li\n0.509844 0.499429 0.254687 Li\n0.490059 0.500413 0.745314 Li\n0.486428 0.840382 0.415817 Li\n0.503040 0.837569 0.915673 Li\n0.999917 0.000099 0.499917 Li\n0.999958 0.999930 0.000226 Mn\n0.998333 0.329361 0.167651 Mn\n0.994390 0.328552 0.658452 Mn\n0.005785 0.671105 0.341643 Mn\n0.001638 0.670558 0.832433 Mn\n0.223653 0.092813 0.796681 O\n0.217481 0.086924 0.257381 O\n0.218286 0.420201 0.952191 O\n0.232395 0.426424 0.465309 O\n0.236499 0.763417 0.136637 O\n0.230095 0.741429 0.628070 O\n0.769402 0.258418 0.371073 O\n0.763332 0.236558 0.863474 O\n0.767802 0.573857 0.534482 O\n0.782071 0.580202 0.048433 O\n0.782465 0.913025 0.742493 O\n0.776443 0.906995 0.203415 O\n",
"nsites": 24,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8775075568885318,
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"volume": 220.66391717029882,
"volume_molar": 5.5369548743855015,
"formula_full": "Li7 Mn5 O12",
"formula_reduced": "Li7Mn5O12",
"formula_anonymous": "A5B7C12",
"energy": -169.68169195000002,
"energy_per_atom": -7.070070497916667,
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"updated_at": "2021-11-28T01:36:01.977000Z",
"spacegroup": 2
},
{
"id": "mp-1185675",
"created_at": "2022-09-04T14:43:00.095292Z",
"structure_string": "Mg16 Al12 Hg1\n1.0\n7.338913 5.256377 0.000000\n-7.338913 5.256377 0.000000\n0.000000 5.056313 7.573204\nMg Al Hg\n16 12 1\ndirect\n0.999999 0.999999 0.658301 Mg\n0.689268 0.689268 0.707031 Mg\n0.649711 0.649711 0.333624 Mg\n0.996604 0.996604 0.003327 Mg\n0.324542 0.597497 0.000896 Mg\n0.402729 0.714605 0.599412 Mg\n0.997531 0.314208 0.399326 Mg\n0.996633 0.348284 0.006271 Mg\n0.292609 0.679019 0.315607 Mg\n0.601512 0.003526 0.680844 Mg\n0.003526 0.601512 0.680844 Mg\n0.679019 0.292609 0.315607 Mg\n0.348284 0.996633 0.006271 Mg\n0.314208 0.997531 0.399326 Mg\n0.714605 0.402729 0.599412 Mg\n0.597497 0.324542 0.000896 Mg\n0.366837 0.366837 0.823615 Al\n0.179226 0.179226 0.180279 Al\n0.641047 0.825238 0.989859 Al\n0.812787 0.999597 0.365717 Al\n0.178105 0.366576 0.641536 Al\n0.818998 0.189915 0.814366 Al\n0.632185 0.003758 0.181944 Al\n0.003758 0.632185 0.181944 Al\n0.189915 0.818998 0.814366 Al\n0.366576 0.178105 0.641536 Al\n0.999597 0.812787 0.365717 Al\n0.825238 0.641047 0.989859 Al\n0.376908 0.376908 0.303504 Hg\n",
"nsites": 29,
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"elements": [
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"Al",
"Hg"
],
"chemical_system": "Al-Hg-Mg",
"density": 2.595434962425912,
"density_atomic": 0.04963295138826263,
"volume": 584.2892511698996,
"volume_molar": 12.13335212103493,
"formula_full": "Mg16 Al12 Hg1",
"formula_reduced": "Mg16Al12Hg",
"formula_anonymous": "AB12C16",
"energy": -71.72066812,
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"updated_at": "2021-11-28T01:36:02.665000Z",
"spacegroup": 8
},
{
"id": "mp-1045786",
"created_at": "2022-09-04T14:43:00.057124Z",
"structure_string": "Mg2 Ni2 P8 O24\n1.0\n4.186514 5.926222 0.000000\n-4.186514 5.926222 0.000000\n0.000000 4.770233 8.815659\nMg Ni P O\n2 2 8 24\ndirect\n0.952694 0.047306 0.750000 Mg\n0.047306 0.952694 0.250000 Mg\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.314080 0.293505 0.697410 P\n0.706495 0.685920 0.802590 P\n0.685920 0.706495 0.302590 P\n0.293505 0.314080 0.197410 P\n0.731204 0.250796 0.479082 P\n0.749204 0.268796 0.020918 P\n0.268796 0.749204 0.520918 P\n0.250796 0.731204 0.979082 P\n0.316708 0.530943 0.651392 O\n0.469057 0.683292 0.848608 O\n0.683292 0.469057 0.348608 O\n0.530943 0.316708 0.151392 O\n0.504540 0.208561 0.569149 O\n0.791439 0.495460 0.930851 O\n0.495460 0.791439 0.430851 O\n0.208561 0.504540 0.069149 O\n0.344733 0.192022 0.849059 O\n0.807978 0.655267 0.650941 O\n0.655267 0.807978 0.150941 O\n0.192022 0.344733 0.349059 O\n0.123673 0.280496 0.675194 O\n0.719504 0.876327 0.824806 O\n0.876327 0.719504 0.324806 O\n0.280496 0.123673 0.175194 O\n0.814475 0.285190 0.583487 O\n0.714810 0.185525 0.916513 O\n0.185525 0.714810 0.416513 O\n0.285190 0.814475 0.083487 O\n0.848712 0.088304 0.405256 O\n0.911696 0.151288 0.094744 O\n0.151288 0.911696 0.594744 O\n0.088304 0.848712 0.905256 O\n",
"nsites": 36,
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"elements": [
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"Ni",
"P",
"O"
],
"chemical_system": "Mg-Ni-O-P",
"density": 3.0283977457286415,
"density_atomic": 0.08229761662534092,
"volume": 437.4367263135899,
"volume_molar": 7.3175153873723175,
"formula_full": "Mg2 Ni2 P8 O24",
"formula_reduced": "MgNi(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -271.03264838,
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"updated_at": "2021-11-28T01:36:05.795000Z",
"spacegroup": 15
},
{
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