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{
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"results": [
{
"id": "mp-505743",
"created_at": "2022-09-04T14:45:08.287450Z",
"structure_string": "Ga4 B4 Pb4 O16\n1.0\n5.987942 0.000000 0.000000\n0.000000 7.120297 0.000000\n0.000000 0.000000 8.396067\nGa B Pb O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.750000 0.222259 0.735835 B\n0.250000 0.777741 0.264165 B\n0.750000 0.722259 0.764165 B\n0.250000 0.277741 0.235835 B\n0.750000 0.936066 0.357079 Pb\n0.250000 0.063934 0.642921 Pb\n0.750000 0.436066 0.142921 Pb\n0.250000 0.563934 0.857079 Pb\n0.250000 0.179447 0.092980 O\n0.750000 0.820553 0.907020 O\n0.250000 0.679447 0.407020 O\n0.750000 0.320553 0.592980 O\n0.250000 0.899520 0.886971 O\n0.750000 0.100480 0.113029 O\n0.250000 0.399520 0.613029 O\n0.750000 0.600480 0.386971 O\n0.048454 0.828458 0.193282 O\n0.548454 0.171542 0.806718 O\n0.451546 0.328458 0.306718 O\n0.951546 0.671542 0.693282 O\n0.951546 0.171542 0.806718 O\n0.451546 0.828458 0.193282 O\n0.548454 0.671542 0.693282 O\n0.048454 0.328458 0.306718 O\n",
"nsites": 28,
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"elements": [
"Ga",
"B",
"Pb",
"O"
],
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"density": 6.526327847313083,
"density_atomic": 0.0782179521806016,
"volume": 357.9740867588723,
"volume_molar": 7.699179781765649,
"formula_full": "Ga4 B4 Pb4 O16",
"formula_reduced": "GaBPbO4",
"formula_anonymous": "ABCD4",
"energy": -197.23771667,
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"updated_at": "2021-11-28T01:36:51.003000Z",
"spacegroup": 62
},
{
"id": "mp-754681",
"created_at": "2022-09-04T14:45:04.124838Z",
"structure_string": "Mn3 Cr2 Sb3 O16\n1.0\n6.086893 0.031637 0.010580\n-3.016049 5.223837 0.000078\n0.014838 0.008730 9.046674\nMn Cr Sb O\n3 2 3 16\ndirect\n0.661600 0.830803 0.214706 Mn\n0.827139 0.662423 0.710125 Mn\n0.827128 0.164737 0.710130 Mn\n0.340179 0.670082 0.492845 Cr\n0.682153 0.341096 0.984071 Cr\n0.164147 0.830663 0.209828 Sb\n0.164140 0.333505 0.209820 Sb\n0.329189 0.164598 0.709473 Sb\n0.162900 0.832141 0.604177 O\n0.043628 0.521810 0.347107 O\n0.306259 0.653156 0.086161 O\n0.023030 0.011516 0.326789 O\n0.988887 0.994466 0.815739 O\n0.162873 0.330767 0.604188 O\n0.475129 0.952280 0.337391 O\n0.475102 0.522830 0.337400 O\n0.334594 0.167318 0.096661 O\n0.675213 0.837619 0.603305 O\n0.531138 0.483085 0.837654 O\n0.531158 0.048063 0.837661 O\n0.672136 0.336056 0.599937 O\n0.835469 0.670671 0.105168 O\n0.951328 0.475686 0.830232 O\n0.835481 0.164829 0.105153 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Mn",
"Cr",
"Sb",
"O"
],
"chemical_system": "Cr-Mn-O-Sb",
"density": 5.122744176222535,
"density_atomic": 0.0831835332058468,
"volume": 288.51864155143977,
"volume_molar": 7.23958279711148,
"formula_full": "Mn3 Cr2 Sb3 O16",
"formula_reduced": "Mn3Cr2Sb3O16",
"formula_anonymous": "A2B3C3D16",
"energy": -183.92313076,
"energy_per_atom": -7.663463781666667,
"energy_above_hull": null,
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"energy_uncorrected": -163.92913076,
"band_gap": 0.3121999999999998,
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"is_magnetic": true,
"total_magnetization": 16.0012184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.447000Z",
"spacegroup": 8
},
{
"id": "mp-1101538",
"created_at": "2022-09-04T14:45:12.799943Z",
"structure_string": "Li4 Mn4 P20 O60\n1.0\n13.634649 0.000000 0.000000\n0.000000 9.017551 0.000000\n0.000000 1.750768 10.177515\nLi Mn P O\n4 4 20 60\ndirect\n0.612860 0.087268 0.221028 Li\n0.887140 0.087268 0.721028 Li\n0.387140 0.912732 0.778972 Li\n0.112860 0.912732 0.278972 Li\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.637612 0.522054 0.749498 P\n0.743950 0.996411 0.479357 P\n0.357605 0.478612 0.745836 P\n0.412506 0.190990 0.923321 P\n0.362388 0.477946 0.250502 P\n0.243950 0.003589 0.020643 P\n0.642395 0.521388 0.254164 P\n0.912506 0.809010 0.576679 P\n0.087494 0.190990 0.423321 P\n0.933210 0.806415 0.093593 P\n0.256050 0.003589 0.520643 P\n0.137612 0.477946 0.750502 P\n0.862388 0.522054 0.249498 P\n0.142395 0.478612 0.245836 P\n0.433210 0.193585 0.406407 P\n0.066790 0.193585 0.906407 P\n0.756050 0.996411 0.979357 P\n0.566790 0.806415 0.593593 P\n0.857605 0.521388 0.754164 P\n0.587494 0.809010 0.076679 P\n0.736657 0.079192 0.091259 O\n0.072404 0.558460 0.836594 O\n0.011959 0.293215 0.989039 O\n0.266703 0.907797 0.653787 O\n0.263343 0.920808 0.908741 O\n0.646310 0.695094 0.191908 O\n0.625591 0.508665 0.402197 O\n0.988041 0.706785 0.010961 O\n0.125591 0.491335 0.097803 O\n0.763343 0.079192 0.591259 O\n0.646159 0.893188 0.498115 O\n0.137907 0.302210 0.803254 O\n0.045731 0.067768 0.363677 O\n0.362093 0.302210 0.303254 O\n0.021542 0.286760 0.494232 O\n0.619132 0.490328 0.895269 O\n0.078175 0.570105 0.318867 O\n0.853841 0.893188 0.998115 O\n0.353690 0.304906 0.808092 O\n0.978458 0.713240 0.505768 O\n0.454269 0.067768 0.863677 O\n0.747042 0.469460 0.731394 O\n0.374409 0.491335 0.597803 O\n0.954269 0.932232 0.636323 O\n0.862093 0.697790 0.196746 O\n0.421825 0.570105 0.818867 O\n0.545731 0.932232 0.136323 O\n0.880868 0.490328 0.395269 O\n0.505210 0.902917 0.661627 O\n0.824220 0.864097 0.474906 O\n0.511959 0.706785 0.510961 O\n0.353841 0.106812 0.501885 O\n0.427596 0.558460 0.336594 O\n0.994790 0.902917 0.161627 O\n0.324220 0.135903 0.025094 O\n0.874409 0.508665 0.902197 O\n0.494790 0.097083 0.338373 O\n0.488041 0.293215 0.489039 O\n0.733297 0.092203 0.346213 O\n0.921825 0.429895 0.681133 O\n0.637907 0.697790 0.696746 O\n0.252958 0.530540 0.268606 O\n0.236657 0.920808 0.408741 O\n0.766703 0.092203 0.846213 O\n0.478458 0.286760 0.994232 O\n0.247042 0.530540 0.768606 O\n0.119132 0.509672 0.604731 O\n0.853690 0.695094 0.691908 O\n0.572404 0.441540 0.663406 O\n0.175780 0.135903 0.525094 O\n0.233297 0.907797 0.153787 O\n0.146159 0.106812 0.001885 O\n0.578175 0.429895 0.181133 O\n0.675780 0.864097 0.974906 O\n0.752958 0.469460 0.231394 O\n0.146310 0.304906 0.308092 O\n0.927596 0.441540 0.163406 O\n0.005210 0.097083 0.838373 O\n0.521542 0.713240 0.005768 O\n0.380868 0.509672 0.104731 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.424391356597956,
"density_atomic": 0.07032477503139631,
"volume": 1251.337099346747,
"volume_molar": 8.563327443722972,
"formula_full": "Li4 Mn4 P20 O60",
"formula_reduced": "LiMn(PO3)5",
"formula_anonymous": "ABC5D15",
"energy": -665.92278319,
"energy_per_atom": -7.567304354431818,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -618.03078319,
"band_gap": 0.004,
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"is_magnetic": true,
"total_magnetization": 15.9958427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.979000Z",
"spacegroup": 14
},
{
"id": "mp-1208280",
"created_at": "2022-09-04T14:44:55.061483Z",
"structure_string": "Ti8 Ag8 P8 O40\n1.0\n6.336056 0.000000 0.000000\n0.000000 10.704568 0.000000\n0.000000 0.000000 12.676933\nTi Ag P O\n8 8 8 40\ndirect\n0.293954 0.236870 0.276322 Ti\n0.706046 0.736870 0.723678 Ti\n0.206046 0.236870 0.776322 Ti\n0.793954 0.736870 0.223678 Ti\n0.532477 0.002746 0.129238 Ti\n0.467523 0.502746 0.870762 Ti\n0.967523 0.002746 0.629238 Ti\n0.032477 0.502746 0.370762 Ti\n0.244641 0.607485 0.112360 Ag\n0.755359 0.107485 0.887640 Ag\n0.255359 0.607485 0.612360 Ag\n0.744641 0.107485 0.387640 Ag\n0.813332 0.296184 0.148598 Ag\n0.186668 0.796184 0.851402 Ag\n0.686668 0.296184 0.648598 Ag\n0.313332 0.796184 0.351402 Ag\n0.345033 0.272627 0.021444 P\n0.654967 0.772627 0.978556 P\n0.154967 0.272627 0.521444 P\n0.845033 0.772627 0.478556 P\n0.036625 0.004963 0.183427 P\n0.963375 0.504963 0.816573 P\n0.463375 0.004963 0.683427 P\n0.536625 0.504963 0.316573 P\n0.210690 0.268340 0.123519 O\n0.789310 0.768340 0.876481 O\n0.289310 0.268340 0.623519 O\n0.710690 0.768340 0.376481 O\n0.227576 0.998919 0.108405 O\n0.772424 0.498919 0.891595 O\n0.272424 0.998919 0.608405 O\n0.727576 0.498919 0.391595 O\n0.072151 0.102632 0.272966 O\n0.927849 0.602632 0.727034 O\n0.427849 0.102632 0.772966 O\n0.572151 0.602632 0.227034 O\n0.505846 0.375256 0.264065 O\n0.494154 0.875256 0.735935 O\n0.994154 0.375256 0.764065 O\n0.005846 0.875256 0.235935 O\n0.073179 0.408844 0.507348 O\n0.926821 0.908844 0.492652 O\n0.426821 0.408844 0.007348 O\n0.573179 0.908844 0.992652 O\n0.303181 0.234589 0.428753 O\n0.696819 0.734589 0.571247 O\n0.196819 0.234589 0.928753 O\n0.803181 0.734589 0.071247 O\n0.058778 0.368214 0.293019 O\n0.941222 0.868214 0.706981 O\n0.441222 0.368214 0.793019 O\n0.558778 0.868214 0.206981 O\n0.535189 0.181030 0.029223 O\n0.464811 0.681030 0.970777 O\n0.964811 0.181030 0.529223 O\n0.035189 0.681030 0.470777 O\n0.502306 0.122729 0.248010 O\n0.497694 0.622729 0.751990 O\n0.997694 0.122729 0.748010 O\n0.002306 0.622729 0.251990 O\n0.341033 0.544672 0.380663 O\n0.658967 0.044672 0.619337 O\n0.158967 0.544672 0.880663 O\n0.841033 0.044672 0.119337 O\n",
"nsites": 64,
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"elements": [
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"Ag",
"P",
"O"
],
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"density": 4.120685421643484,
"density_atomic": 0.07443507436970657,
"volume": 859.8097139276398,
"volume_molar": 8.090461131386842,
"formula_full": "Ti8 Ag8 P8 O40",
"formula_reduced": "TiAgPO5",
"formula_anonymous": "ABCD5",
"energy": -492.50250257,
"energy_per_atom": -7.69535160265625,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.462000Z",
"spacegroup": 33
},
{
"id": "mp-24565",
"created_at": "2022-09-04T14:45:04.495376Z",
"structure_string": "Ba4 H4 Cl4 O4\n1.0\n4.463092 0.000000 0.000000\n0.000000 7.481014 0.000000\n0.000000 0.000000 9.381503\nBa H Cl O\n4 4 4 4\ndirect\n0.250000 0.190944 0.887786 Ba\n0.750000 0.809056 0.112214 Ba\n0.250000 0.690944 0.612214 Ba\n0.750000 0.309056 0.387786 Ba\n0.750000 0.280961 0.068681 H\n0.250000 0.719039 0.931319 H\n0.250000 0.219039 0.568681 H\n0.750000 0.780961 0.431319 H\n0.750000 0.020008 0.664203 Cl\n0.250000 0.979992 0.335797 Cl\n0.250000 0.479992 0.164203 Cl\n0.750000 0.520008 0.835797 Cl\n0.750000 0.152168 0.052427 O\n0.250000 0.347832 0.552427 O\n0.750000 0.652168 0.447573 O\n0.250000 0.847832 0.947573 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"H",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-H-O",
"density": 4.024459851405115,
"density_atomic": 0.051080042992342235,
"volume": 313.23387888296554,
"volume_molar": 11.789615683962564,
"formula_full": "Ba4 H4 Cl4 O4",
"formula_reduced": "BaHClO",
"formula_anonymous": "ABCD",
"energy": -86.9511848,
"energy_per_atom": -5.43444905,
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"band_gap": 4.8576,
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"updated_at": "2021-11-28T01:36:49.550000Z",
"spacegroup": 62
},
{
"id": "mp-1201971",
"created_at": "2022-09-04T14:45:08.300953Z",
"structure_string": "Sn4 C16 N12 O28\n1.0\n8.298085 0.000000 0.000000\n0.695470 12.125839 0.000000\n0.237159 1.457520 12.144689\nSn C N O\n4 16 12 28\ndirect\n0.306531 0.943598 0.311138 Sn\n0.693469 0.056402 0.688862 Sn\n0.685110 0.058773 0.188298 Sn\n0.314890 0.941227 0.811702 Sn\n0.022971 0.199982 0.564056 C\n0.977029 0.800018 0.435944 C\n0.537928 0.046401 0.459677 C\n0.462072 0.953599 0.540323 C\n0.989862 0.273556 0.291969 C\n0.010138 0.726444 0.708031 C\n0.355633 0.400651 0.206535 C\n0.644367 0.599349 0.793465 C\n0.420419 0.007364 0.033957 C\n0.579581 0.992636 0.966043 C\n0.469565 0.347189 0.940239 C\n0.530435 0.652811 0.059761 C\n0.332156 0.424174 0.569474 C\n0.667844 0.575826 0.430526 C\n0.956587 0.333719 0.990302 C\n0.043413 0.666281 0.009698 C\n0.275234 0.437201 0.455786 N\n0.724766 0.562799 0.544214 N\n0.345516 0.345000 0.489205 N\n0.654484 0.655000 0.510795 N\n0.352590 0.455861 0.658289 N\n0.647410 0.544139 0.341711 N\n0.904346 0.382973 0.060947 N\n0.095654 0.617027 0.939053 N\n0.010713 0.290268 0.898227 N\n0.989287 0.709732 0.101773 N\n0.057287 0.197011 0.887792 N\n0.942713 0.802989 0.112208 N\n0.084240 0.126676 0.520632 O\n0.915760 0.873324 0.479368 O\n0.479172 0.064464 0.362030 O\n0.520828 0.935536 0.637970 O\n0.073623 0.212823 0.244831 O\n0.926377 0.787177 0.755169 O\n0.349980 0.902401 0.506313 O\n0.650020 0.097599 0.493687 O\n0.443275 0.322334 0.230462 O\n0.556725 0.677666 0.769538 O\n0.431314 0.049831 0.124761 O\n0.568686 0.950169 0.875239 O\n0.563595 0.272772 0.965469 O\n0.436405 0.727228 0.034531 O\n0.707818 0.021855 0.003490 O\n0.292182 0.978145 0.996510 O\n0.908389 0.333123 0.341454 O\n0.091611 0.666877 0.658546 O\n0.960385 0.273688 0.606200 O\n0.039615 0.726312 0.393800 O\n0.265892 0.478015 0.182609 O\n0.734108 0.521985 0.817391 O\n0.374886 0.421815 0.917281 O\n0.625114 0.578185 0.082719 O\n0.497695 0.152139 0.737126 O\n0.502305 0.847861 0.262874 O\n0.336270 0.106379 0.746152 O\n0.663730 0.893621 0.253848 O\n",
"nsites": 60,
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"elements": [
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"C",
"N",
"O"
],
"chemical_system": "C-N-O-Sn",
"density": 1.7435122302265489,
"density_atomic": 0.04909928589120884,
"volume": 1222.0136996074502,
"volume_molar": 12.265230849474037,
"formula_full": "Sn4 C16 N12 O28",
"formula_reduced": "SnC4N3O7",
"formula_anonymous": "AB3C4D7",
"energy": -440.14120046,
"energy_per_atom": -7.335686674333333,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -431.30120046,
"band_gap": 0.2683999999999999,
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"updated_at": "2021-11-28T01:36:50.486000Z",
"spacegroup": 2
},
{
"id": "mp-1114116",
"created_at": "2022-09-04T14:45:08.335554Z",
"structure_string": "Rb2 Tl1 As1 Br6\n1.0\n0.000000 5.788886 5.788886\n5.788886 0.000000 5.788886\n5.788886 5.788886 0.000000\nRb Tl As Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 As\n0.769419 0.230581 0.230581 Br\n0.230581 0.230581 0.769419 Br\n0.230581 0.769419 0.769419 Br\n0.230581 0.769419 0.230581 Br\n0.769419 0.230581 0.769419 Br\n0.769419 0.769419 0.230581 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Tl",
"As",
"Br"
],
"chemical_system": "As-Br-Rb-Tl",
"density": 3.9788755698113687,
"density_atomic": 0.025774189243764605,
"volume": 387.98504602503607,
"volume_molar": 23.365005599378456,
"formula_full": "Rb2 Tl1 As1 Br6",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -643.2274046,
"band_gap": 1.4627,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0071595,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.730000Z",
"spacegroup": 9
}
]
}