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{
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"results": [
{
"id": "mp-756256",
"created_at": "2022-09-04T14:41:59.170728Z",
"structure_string": "Li4 Cu2 Ni2 O8\n1.0\n-2.885819 2.901589 4.204223\n2.885819 -2.901589 4.204223\n2.885819 2.901589 -4.204223\nLi Cu Ni O\n4 2 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.770357 0.747178 0.023179 O\n0.227856 0.737480 0.009624 O\n0.224000 0.747178 0.476821 O\n0.227856 0.218232 0.490376 O\n0.772144 0.781768 0.509624 O\n0.776000 0.252822 0.523179 O\n0.772144 0.262520 0.990376 O\n0.229643 0.252822 0.976821 O\n",
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"spacegroup": 74
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{
"id": "mp-1104662",
"created_at": "2022-09-04T14:42:08.699415Z",
"structure_string": "Yb10 Pt4\n1.0\n3.243616 8.019599 0.000000\n-3.243616 8.019599 0.000000\n0.000000 1.010177 7.512143\nYb Pt\n10 4\ndirect\n0.024314 0.796811 0.919846 Yb\n0.203189 0.975686 0.580154 Yb\n0.975686 0.203189 0.080154 Yb\n0.796811 0.024314 0.419846 Yb\n0.365297 0.200496 0.821226 Yb\n0.799504 0.634703 0.678774 Yb\n0.634703 0.799504 0.178774 Yb\n0.200496 0.365297 0.321226 Yb\n0.576679 0.423321 0.750000 Yb\n0.423321 0.576679 0.250000 Yb\n0.180625 0.598690 0.582439 Pt\n0.401310 0.819375 0.917561 Pt\n0.819375 0.401310 0.417561 Pt\n0.598690 0.180625 0.082439 Pt\n",
"nsites": 14,
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"formula_full": "Yb10 Pt4",
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"updated_at": "2021-11-28T01:35:40.683000Z",
"spacegroup": 15
},
{
"id": "mp-1245965",
"created_at": "2022-09-04T14:42:08.708554Z",
"structure_string": "Ba6 Re2 N6\n1.0\n8.279592 0.000510 0.000000\n-4.139353 7.169729 0.000000\n0.000000 0.000000 5.777654\nBa Re N\n6 2 6\ndirect\n0.899834 0.639872 0.250000 Ba\n0.740050 0.100122 0.250000 Ba\n0.360122 0.260067 0.250000 Ba\n0.100166 0.360128 0.750000 Ba\n0.259950 0.899878 0.750000 Ba\n0.639878 0.739933 0.750000 Ba\n0.666738 0.333411 0.750000 Re\n0.333262 0.666589 0.250000 Re\n0.881653 0.563153 0.750000 N\n0.681513 0.118449 0.750000 N\n0.436831 0.318488 0.750000 N\n0.118347 0.436847 0.250000 N\n0.318487 0.881551 0.250000 N\n0.563169 0.681512 0.250000 N\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ba-N-Re",
"density": 6.198999572996116,
"density_atomic": 0.04081778035745623,
"volume": 342.98778320126377,
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"formula_full": "Ba6 Re2 N6",
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"energy": -97.40255402,
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"updated_at": "2021-11-28T01:35:32.697000Z",
"spacegroup": 176
},
{
"id": "mp-1183106",
"created_at": "2022-09-04T14:41:59.161311Z",
"structure_string": "Ac2 Zn1 In1\n1.0\n0.000000 4.031097 4.031097\n4.031097 0.000000 4.031097\n4.031097 4.031097 0.000000\nAc Zn In\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
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"elements": [
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"volume": 131.0085807048699,
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"formula_full": "Ac2 Zn1 In1",
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"updated_at": "2021-11-28T01:35:36.447000Z",
"spacegroup": 225
},
{
"id": "mp-1442837",
"created_at": "2022-09-04T14:42:08.715625Z",
"structure_string": "Mn4 Zn4 O8\n1.0\n1.496301 7.940688 0.000000\n-1.496301 7.940688 0.000000\n0.000000 5.804164 7.938276\nMn Zn O\n4 4 8\ndirect\n0.370488 0.370488 0.952573 Mn\n0.842689 0.842689 0.324100 Mn\n0.157311 0.157311 0.675900 Mn\n0.629512 0.629512 0.047427 Mn\n0.685077 0.685077 0.291191 Zn\n0.314923 0.314923 0.708809 Zn\n0.987322 0.987322 0.386563 Zn\n0.012678 0.012678 0.613437 Zn\n0.146389 0.146389 0.898166 O\n0.535846 0.535846 0.729051 O\n0.464154 0.464154 0.270949 O\n0.853611 0.853611 0.101834 O\n0.846611 0.846611 0.827464 O\n0.208870 0.208870 0.412736 O\n0.153389 0.153389 0.172536 O\n0.791130 0.791130 0.587264 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Zn",
"density": 5.364217937952631,
"density_atomic": 0.08481773953423223,
"volume": 188.63978323240318,
"volume_molar": 7.100095797258874,
"formula_full": "Mn4 Zn4 O8",
"formula_reduced": "MnZnO2",
"formula_anonymous": "ABC2",
"energy": -107.49802861,
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"updated_at": "2021-11-28T01:35:44.425000Z",
"spacegroup": 12
},
{
"id": "mp-1228509",
"created_at": "2022-09-04T14:42:08.708477Z",
"structure_string": "Ba2 In3 Au1\n1.0\n2.562311 6.009960 0.000000\n-2.562311 6.009960 0.000000\n0.000000 5.651535 6.247983\nBa In Au\n2 3 1\ndirect\n0.045905 0.045905 0.701531 Ba\n0.953192 0.953192 0.301805 Ba\n0.656015 0.656015 0.283745 In\n0.673328 0.673328 0.894842 In\n0.336787 0.336787 0.098816 In\n0.334773 0.334773 0.719261 Au\n",
"nsites": 6,
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"elements": [
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"In",
"Au"
],
"chemical_system": "Au-Ba-In",
"density": 7.042156695972378,
"density_atomic": 0.031180135126924503,
"volume": 192.43021159388474,
"volume_molar": 19.314030344915963,
"formula_full": "Ba2 In3 Au1",
"formula_reduced": "Ba2In3Au",
"formula_anonymous": "AB2C3",
"energy": -18.45933387,
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"updated_at": "2021-11-28T01:35:37.494000Z",
"spacegroup": 8
},
{
"id": "mp-28532",
"created_at": "2022-09-04T14:41:59.156876Z",
"structure_string": "Cr4 In4 Br12\n1.0\n15.155061 0.000000 0.000000\n0.000000 4.295885 0.000000\n0.000000 1.019427 9.477779\nCr In Br\n4 4 12\ndirect\n0.951534 0.231252 0.340235 Cr\n0.451534 0.768748 0.159765 Cr\n0.048466 0.768748 0.659765 Cr\n0.548466 0.231252 0.840235 Cr\n0.665044 0.757086 0.465019 In\n0.165044 0.242914 0.034981 In\n0.334956 0.242914 0.534981 In\n0.834956 0.757086 0.965019 In\n0.698190 0.252202 0.726042 Br\n0.198190 0.747798 0.773958 Br\n0.301810 0.747798 0.273958 Br\n0.801810 0.252202 0.226042 Br\n0.400702 0.199926 0.970719 Br\n0.900702 0.800074 0.529281 Br\n0.599298 0.800074 0.029281 Br\n0.099298 0.199926 0.470719 Br\n0.492522 0.692464 0.674082 Br\n0.992522 0.307536 0.825918 Br\n0.507478 0.307536 0.325918 Br\n0.007478 0.692464 0.174082 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"In",
"Br"
],
"chemical_system": "Br-Cr-In",
"density": 4.376033208199131,
"density_atomic": 0.032412541235749215,
"volume": 617.0451077727013,
"volume_molar": 18.57966247138289,
"formula_full": "Cr4 In4 Br12",
"formula_reduced": "CrInBr3",
"formula_anonymous": "ABC3",
"energy": -88.75646151000001,
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"updated_at": "2021-11-28T01:35:34.427000Z",
"spacegroup": 14
},
{
"id": "mp-1224992",
"created_at": "2022-09-04T14:41:59.151345Z",
"structure_string": "Fe1 Co1 Ni4 S8\n1.0\n0.000000 4.688126 4.688126\n4.688126 0.000000 4.688126\n4.688126 4.688126 0.000000\nFe Co Ni S\n1 1 4 8\ndirect\n0.500000 0.500000 0.500000 Fe\n0.750000 0.750000 0.750000 Co\n0.625449 0.124850 0.124850 Ni\n0.124850 0.625449 0.124850 Ni\n0.124850 0.124850 0.625449 Ni\n0.124850 0.124850 0.124850 Ni\n0.356928 0.881024 0.881024 S\n0.881024 0.356928 0.881024 S\n0.881024 0.881024 0.356928 S\n0.881024 0.881024 0.881024 S\n0.889634 0.370122 0.370122 S\n0.370122 0.889634 0.370122 S\n0.370122 0.370122 0.889634 S\n0.370122 0.370122 0.370122 S\n",
"nsites": 14,
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"elements": [
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],
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"volume": 206.0761926626281,
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"formula_full": "Fe1 Co1 Ni4 S8",
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"formula_anonymous": "ABC4D8",
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"updated_at": "2021-11-28T01:35:32.920000Z",
"spacegroup": 216
},
{
"id": "mp-1095563",
"created_at": "2022-09-04T14:42:08.825750Z",
"structure_string": "Sc4 Si4 Ir4\n1.0\n4.073701 0.000000 0.000000\n0.000000 6.461166 0.000000\n0.000000 0.000000 7.362679\nSc Si Ir\n4 4 4\ndirect\n0.250000 0.012707 0.314869 Sc\n0.250000 0.512707 0.185131 Sc\n0.750000 0.987293 0.685131 Sc\n0.750000 0.487293 0.814869 Sc\n0.250000 0.288039 0.622165 Si\n0.250000 0.788039 0.877835 Si\n0.750000 0.711961 0.377835 Si\n0.750000 0.211961 0.122165 Si\n0.250000 0.161305 0.940949 Ir\n0.250000 0.661305 0.559051 Ir\n0.750000 0.838695 0.059051 Ir\n0.750000 0.338695 0.440949 Ir\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Ir-Sc-Si",
"density": 9.09164226738216,
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"volume": 193.79203136953493,
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"formula_full": "Sc4 Si4 Ir4",
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"energy": -96.22436946,
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"updated_at": "2021-11-28T01:35:38.209000Z",
"spacegroup": 62
},
{
"id": "mp-1227850",
"created_at": "2022-09-04T14:42:08.717511Z",
"structure_string": "Ca4 La8 Mn12 O36\n1.0\n5.561594 0.000000 0.000000\n0.000000 9.560712 0.000000\n0.000000 0.023344 13.539198\nCa La Mn O\n4 8 12 36\ndirect\n0.036518 0.500953 0.749637 Ca\n0.536518 0.999047 0.250363 Ca\n0.963482 0.499047 0.250363 Ca\n0.463482 0.000953 0.749637 Ca\n0.036071 0.163866 0.410555 La\n0.026961 0.831773 0.085994 La\n0.526961 0.668227 0.914006 La\n0.536071 0.336134 0.589445 La\n0.973039 0.168227 0.914006 La\n0.963929 0.836134 0.589445 La\n0.463929 0.663866 0.410555 La\n0.473039 0.331773 0.085994 La\n0.997414 0.833607 0.333507 Mn\n0.000000 0.500000 0.000000 Mn\n0.002586 0.166393 0.666493 Mn\n0.500000 0.000000 0.000000 Mn\n0.497414 0.666393 0.666493 Mn\n0.502586 0.333607 0.333507 Mn\n0.001301 0.167855 0.167633 Mn\n0.998699 0.832145 0.832367 Mn\n0.000000 0.500000 0.500000 Mn\n0.498699 0.667855 0.167633 Mn\n0.501301 0.332145 0.832367 Mn\n0.500000 0.000000 0.500000 Mn\n0.793599 0.950462 0.422576 O\n0.782047 0.618099 0.082213 O\n0.794192 0.288591 0.750678 O\n0.294192 0.211409 0.249322 O\n0.282047 0.881901 0.917787 O\n0.293599 0.549538 0.577424 O\n0.214130 0.094711 0.058119 O\n0.209566 0.754329 0.728267 O\n0.206216 0.429358 0.390663 O\n0.714130 0.405289 0.941881 O\n0.706216 0.070642 0.609337 O\n0.709566 0.745671 0.271733 O\n0.217953 0.381901 0.917787 O\n0.206401 0.049538 0.577424 O\n0.205808 0.711409 0.249322 O\n0.717953 0.118099 0.082213 O\n0.705808 0.788591 0.750678 O\n0.706401 0.450462 0.422576 O\n0.790434 0.245671 0.271733 O\n0.785870 0.905289 0.941881 O\n0.793784 0.570642 0.609337 O\n0.293784 0.929358 0.390663 O\n0.285870 0.594711 0.058119 O\n0.290434 0.254329 0.728267 O\n0.491920 0.190519 0.440814 O\n0.479975 0.856304 0.105529 O\n0.478969 0.518972 0.769545 O\n0.978969 0.981028 0.230455 O\n0.979975 0.643696 0.894471 O\n0.991920 0.309481 0.559186 O\n0.520025 0.143696 0.894471 O\n0.508080 0.809481 0.559186 O\n0.521031 0.481028 0.230455 O\n0.020025 0.356304 0.105529 O\n0.021031 0.018972 0.769545 O\n0.008080 0.690519 0.440814 O\n",
"nsites": 60,
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"elements": [
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"La",
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"O"
],
"chemical_system": "Ca-La-Mn-O",
"density": 5.78208823679378,
"density_atomic": 0.08334293547701191,
"volume": 719.9170470369323,
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"formula_full": "Ca4 La8 Mn12 O36",
"formula_reduced": "CaLa2Mn3O9",
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"energy": -506.95313892,
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"spacegroup": 14
},
{
"id": "mp-1189362",
"created_at": "2022-09-04T14:42:08.727558Z",
"structure_string": "Dy2 Ga5 Cu12\n1.0\n4.896705 -4.356641 0.000000\n4.896705 4.356641 0.000000\n1.020563 0.000000 6.474294\nDy Ga Cu\n2 5 12\ndirect\n0.653005 0.653005 0.653005 Dy\n0.346995 0.346995 0.346995 Dy\n0.000000 0.000000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.900063 0.900063 0.900063 Ga\n0.099937 0.099937 0.099937 Ga\n0.688144 0.311856 0.000000 Cu\n0.000000 0.688144 0.311856 Cu\n0.311856 0.000000 0.688144 Cu\n0.000000 0.311856 0.688144 Cu\n0.688144 0.000000 0.311856 Cu\n0.311856 0.688144 0.000000 Cu\n0.347655 0.835615 0.347655 Cu\n0.347655 0.347655 0.835615 Cu\n0.835615 0.347655 0.347655 Cu\n0.652345 0.164385 0.652345 Cu\n0.652345 0.652345 0.164385 Cu\n0.164385 0.652345 0.652345 Cu\n",
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"elements": [
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],
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"density": 8.633281720412308,
"density_atomic": 0.06878210663672618,
"volume": 276.23463323606546,
"volume_molar": 8.755388653339793,
"formula_full": "Dy2 Ga5 Cu12",
"formula_reduced": "Dy2Ga5Cu12",
"formula_anonymous": "A2B5C12",
"energy": -77.5963671,
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"energy_uncorrected": -77.5963671,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:33.635000Z",
"spacegroup": 166
},
{
"id": "mp-604516",
"created_at": "2022-09-04T14:42:08.740353Z",
"structure_string": "Y2 Al1 Ni2\n1.0\n-2.051000 2.719365 4.144675\n2.051000 -2.719365 4.144675\n2.051000 2.719365 -4.144675\nY Al Ni\n2 1 2\ndirect\n0.706535 0.206535 0.500000 Y\n0.293465 0.793465 0.500000 Y\n0.000000 0.000000 0.000000 Al\n0.276360 0.500000 0.776360 Ni\n0.723640 0.500000 0.223640 Ni\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Y",
"Al",
"Ni"
],
"chemical_system": "Al-Ni-Y",
"density": 5.785808962271978,
"density_atomic": 0.054073734897914255,
"volume": 92.46633341380051,
"volume_molar": 11.136905507579959,
"formula_full": "Y2 Al1 Ni2",
"formula_reduced": "Y2AlNi2",
"formula_anonymous": "AB2C2",
"energy": -30.89389277,
"energy_per_atom": -6.178778554,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.89389277,
"band_gap": 0.0,
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"total_magnetization": 0.0078407,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.931000Z",
"spacegroup": 71
}
]
}