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{
"id": "mp-1021712",
"created_at": "2022-09-04T14:39:15.301994Z",
"structure_string": "Mg12 V2 Sn2\n1.0\n5.025876 0.000000 0.000000\n0.000000 6.366635 0.000000\n0.000000 0.000000 10.797239\nMg V Sn\n12 2 2\ndirect\n0.000000 0.247575 0.082148 Mg\n0.000000 0.752425 0.082148 Mg\n0.000000 0.500000 0.834295 Mg\n0.500000 0.244639 0.914699 Mg\n0.500000 0.755361 0.914699 Mg\n0.500000 0.500000 0.667231 Mg\n0.000000 0.747575 0.582148 Mg\n0.000000 0.252425 0.582148 Mg\n0.000000 0.000000 0.334295 Mg\n0.500000 0.744639 0.414699 Mg\n0.500000 0.255361 0.414699 Mg\n0.500000 0.000000 0.167231 Mg\n0.000000 0.500000 0.332276 V\n0.000000 0.000000 0.832276 V\n0.500000 0.500000 0.172503 Sn\n0.500000 0.000000 0.672503 Sn\n",
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"density": 3.0326239029340814,
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{
"id": "mp-690161",
"created_at": "2022-09-04T14:39:15.668503Z",
"structure_string": "Li9 Mn20 O40\n1.0\n8.764587 0.000000 0.000000\n4.342935 9.208760 0.000000\n4.381135 0.023264 9.211606\nLi Mn O\n9 20 40\ndirect\n0.425709 0.846190 0.551227 Li\n0.816323 0.645215 0.950099 Li\n0.214947 0.455032 0.349687 Li\n0.974169 0.952659 0.852804 Li\n0.625017 0.251923 0.747526 Li\n0.379263 0.751871 0.251766 Li\n0.785684 0.548747 0.647364 Li\n0.178364 0.352756 0.050089 Li\n0.574288 0.150781 0.447564 Li\n0.505048 0.000133 0.998096 Mn\n0.693842 0.896333 0.200125 Mn\n0.894014 0.802927 0.397657 Mn\n0.704595 0.899951 0.697142 Mn\n0.006482 0.999709 0.500418 Mn\n0.095436 0.698300 0.599673 Mn\n0.299118 0.602528 0.798252 Mn\n0.096262 0.707291 0.098194 Mn\n0.411955 0.797958 0.898662 Mn\n0.498084 0.502775 0.999825 Mn\n0.697821 0.396237 0.201909 Mn\n0.797517 0.598519 0.298296 Mn\n0.497614 0.498279 0.498268 Mn\n0.907922 0.303048 0.398233 Mn\n0.105973 0.199840 0.601976 Mn\n0.192900 0.403216 0.702138 Mn\n0.895927 0.296606 0.901506 Mn\n0.303115 0.102146 0.800584 Mn\n0.304498 0.101677 0.306404 Mn\n0.589457 0.206138 0.100096 Mn\n0.469433 0.901468 0.713134 O\n0.295926 0.991791 0.981954 O\n0.632820 0.813875 0.892982 O\n0.459863 0.918326 0.194900 O\n0.831714 0.707295 0.115642 O\n0.656815 0.792877 0.378586 O\n0.916628 0.886924 0.202685 O\n0.017566 0.617540 0.291846 O\n0.757369 0.983083 0.508778 O\n0.864297 0.714798 0.594415 O\n0.135062 0.803431 0.419264 O\n0.937759 0.892086 0.687852 O\n0.229930 0.508321 0.519235 O\n0.057449 0.594373 0.782975 O\n0.323714 0.687892 0.605836 O\n0.415903 0.413728 0.694937 O\n0.187768 0.791961 0.900504 O\n0.267161 0.520703 0.993695 O\n0.541395 0.606015 0.817210 O\n0.366731 0.696249 0.079408 O\n0.626219 0.309350 0.921830 O\n0.456285 0.397187 0.180593 O\n0.729318 0.482749 0.005451 O\n0.805427 0.213973 0.095589 O\n0.577249 0.585830 0.304392 O\n0.649423 0.316104 0.396284 O\n0.935092 0.408908 0.213864 O\n0.759594 0.498474 0.480237 O\n0.078577 0.105621 0.317737 O\n0.165814 0.280140 0.409028 O\n0.889359 0.196864 0.587220 O\n0.250693 0.019716 0.497335 O\n0.975911 0.384857 0.704641 O\n0.049559 0.116872 0.792607 O\n0.320124 0.207907 0.616559 O\n0.157744 0.297846 0.881970 O\n0.565405 0.077756 0.804355 O\n0.371318 0.184446 0.108332 O\n0.717459 0.006916 0.016856 O\n0.544404 0.094383 0.283228 O\n",
"nsites": 69,
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"elements": [
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"density": 4.022948690563852,
"density_atomic": 0.09280708370049066,
"volume": 743.4777308882857,
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"formula_full": "Li9 Mn20 O40",
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"updated_at": "2021-11-28T01:34:35.843000Z",
"spacegroup": 1
},
{
"id": "mp-1275109",
"created_at": "2022-09-04T14:39:15.129243Z",
"structure_string": "Ca3 Mn2 W2 O12\n1.0\n5.515192 -0.206645 -0.000934\n-0.212572 5.640103 -0.025437\n0.024909 -0.036652 7.609579\nCa Mn W O\n3 2 2 12\ndirect\n0.000000 0.051009 0.254662 Ca\n0.001623 0.952832 0.750807 Ca\n0.480194 0.447836 0.750283 Ca\n0.993340 0.501201 0.500753 Mn\n0.502513 0.988588 0.000401 Mn\n0.995296 0.502015 0.009920 W\n0.501058 0.989889 0.491819 W\n0.716169 0.275905 0.461142 O\n0.830755 0.789293 0.035154 O\n0.285878 0.711670 0.554379 O\n0.189664 0.236077 0.950365 O\n0.228566 0.186042 0.541996 O\n0.287777 0.712465 0.943302 O\n0.784178 0.815966 0.468344 O\n0.716381 0.281838 0.038399 O\n0.073038 0.483873 0.251162 O\n0.413417 0.972297 0.249411 O\n0.580576 0.023810 0.751522 O\n0.905452 0.521745 0.749482 O\n",
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"chemical_system": "Ca-Mn-O-W",
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"volume": 236.36632139639187,
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"formula_full": "Ca3 Mn2 W2 O12",
"formula_reduced": "Ca3Mn2(WO6)2",
"formula_anonymous": "A2B2C3D12",
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"updated_at": "2021-11-28T01:34:42.590000Z",
"spacegroup": 1
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{
"id": "mp-1209783",
"created_at": "2022-09-04T14:39:15.137770Z",
"structure_string": "Sm8 In24 Pt8\n1.0\n9.825217 0.000000 0.000000\n0.000000 9.825217 0.000000\n0.000000 0.000000 9.825217\nSm In Pt\n8 24 8\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Sm\n0.250000 0.000000 0.500000 Sm\n0.750000 0.000000 0.500000 Sm\n0.500000 0.250000 0.000000 Sm\n0.500000 0.750000 0.000000 Sm\n0.000000 0.500000 0.250000 Sm\n0.000000 0.500000 0.750000 Sm\n0.000000 0.152583 0.314329 In\n0.000000 0.847417 0.685671 In\n0.000000 0.847417 0.314329 In\n0.000000 0.152583 0.685671 In\n0.314329 0.000000 0.152583 In\n0.652583 0.500000 0.185671 In\n0.685671 0.000000 0.847417 In\n0.347417 0.500000 0.814329 In\n0.314329 0.000000 0.847417 In\n0.347417 0.500000 0.185671 In\n0.685671 0.000000 0.152583 In\n0.652583 0.500000 0.814329 In\n0.152583 0.314329 0.000000 In\n0.500000 0.814329 0.347417 In\n0.847417 0.685671 0.000000 In\n0.500000 0.185671 0.652583 In\n0.152583 0.685671 0.000000 In\n0.500000 0.185671 0.347417 In\n0.847417 0.314329 0.000000 In\n0.500000 0.814329 0.652583 In\n0.185671 0.652583 0.500000 In\n0.814329 0.347417 0.500000 In\n0.185671 0.347417 0.500000 In\n0.814329 0.652583 0.500000 In\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n0.750000 0.750000 0.250000 Pt\n0.750000 0.250000 0.750000 Pt\n0.250000 0.250000 0.750000 Pt\n0.250000 0.750000 0.250000 Pt\n0.250000 0.750000 0.750000 Pt\n0.750000 0.250000 0.250000 Pt\n",
"nsites": 40,
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"elements": [
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"formula_full": "Sm8 In24 Pt8",
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"updated_at": "2021-11-28T01:34:30.891000Z",
"spacegroup": 223
},
{
"id": "mp-1219170",
"created_at": "2022-09-04T14:39:15.148039Z",
"structure_string": "Sm2 P3 Pt4\n1.0\n-2.083333 2.083333 9.512892\n2.083333 -2.083333 9.512892\n2.083333 2.083333 -9.512892\nSm P Pt\n2 3 4\ndirect\n0.627728 0.627728 0.000000 Sm\n0.372272 0.372272 0.000000 Sm\n0.926087 0.926087 0.000000 P\n0.073913 0.073913 0.000000 P\n0.750000 0.250000 0.500000 P\n0.803835 0.803835 0.000000 Pt\n0.196165 0.196165 0.000000 Pt\n0.999700 0.499700 0.500000 Pt\n0.500300 0.000300 0.500000 Pt\n",
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"formula_full": "Sm2 P3 Pt4",
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{
"id": "mp-1075131",
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"structure_string": "Mg6 Si8\n1.0\n-5.444967 0.000000 0.000000\n2.469619 6.526452 0.000000\n-0.980926 -3.226276 -7.104701\nMg Si\n6 8\ndirect\n0.215571 0.347838 0.975420 Mg\n0.784429 0.652162 0.024580 Mg\n0.783919 0.037505 0.396634 Mg\n0.864009 0.475331 0.322066 Mg\n0.135991 0.524669 0.677934 Mg\n0.216081 0.962495 0.603366 Mg\n0.726454 0.027467 0.030263 Si\n0.306058 0.214613 0.330001 Si\n0.739553 0.201124 0.789042 Si\n0.569350 0.389191 0.645233 Si\n0.260447 0.798876 0.210958 Si\n0.693942 0.785387 0.669999 Si\n0.273546 0.972533 0.969737 Si\n0.430650 0.610809 0.354767 Si\n",
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{
"id": "mp-1184679",
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"structure_string": "Hg1 Bi3\n1.0\n-2.554213 2.554213 4.635044\n2.554213 -2.554213 4.635044\n2.554213 2.554213 -4.635044\nHg Bi\n1 3\ndirect\n0.000000 0.000000 0.000000 Hg\n0.750000 0.250000 0.500000 Bi\n0.250000 0.750000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n",
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{
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{
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"structure_string": "Rb2 Ga1 Hg1 F6\n1.0\n0.000000 4.511203 4.511203\n4.511203 0.000000 4.511203\n4.511203 4.511203 0.000000\nRb Ga Hg F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Hg\n0.214601 0.214601 0.785399 F\n0.214601 0.785399 0.785399 F\n0.785399 0.785399 0.214601 F\n0.214601 0.785399 0.214601 F\n0.785399 0.214601 0.785399 F\n0.785399 0.214601 0.214601 F\n",
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{
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{
"id": "mp-863406",
"created_at": "2022-09-04T14:39:15.132860Z",
"structure_string": "Li4 V8 O4 F20\n1.0\n5.205883 0.000000 0.000000\n0.000000 4.661921 0.000000\n0.000000 4.433207 17.072824\nLi V O F\n4 8 4 20\ndirect\n0.502481 0.611131 0.380545 Li\n0.018261 0.371404 0.617894 Li\n0.497519 0.611131 0.880545 Li\n0.981739 0.371404 0.117894 Li\n0.025768 0.696961 0.283657 V\n0.504537 0.965209 0.056681 V\n0.000098 0.047275 0.951469 V\n0.499271 0.282960 0.715913 V\n0.495463 0.965209 0.556681 V\n0.974232 0.696961 0.783657 V\n0.500729 0.282960 0.215913 V\n0.999902 0.047275 0.451469 V\n0.317635 0.471871 0.285707 O\n0.367633 0.144286 0.628884 O\n0.682365 0.471871 0.785707 O\n0.632367 0.144286 0.128884 O\n0.838634 0.054962 0.707300 F\n0.846365 0.388254 0.374582 F\n0.839721 0.745822 0.037635 F\n0.330950 0.822135 0.961518 F\n0.330344 0.260990 0.461751 F\n0.842404 0.195033 0.536378 F\n0.836294 0.860182 0.875957 F\n0.334301 0.614438 0.125215 F\n0.829150 0.527752 0.205775 F\n0.313566 0.939332 0.793141 F\n0.161366 0.054962 0.207300 F\n0.153635 0.388254 0.874582 F\n0.160279 0.745822 0.537635 F\n0.669050 0.822135 0.461518 F\n0.157596 0.195033 0.036378 F\n0.669656 0.260990 0.961751 F\n0.163706 0.860182 0.375957 F\n0.665699 0.614438 0.625215 F\n0.686434 0.939332 0.293141 F\n0.170850 0.527752 0.705775 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.523729475884179,
"density_atomic": 0.08688360337812696,
"volume": 414.3474556795723,
"volume_molar": 6.931274171250684,
"formula_full": "Li4 V8 O4 F20",
"formula_reduced": "LiV2OF5",
"formula_anonymous": "ABC2D5",
"energy": -247.55884583,
"energy_per_atom": -6.876634606388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.97084583,
"band_gap": 1.3606,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999033,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.045000Z",
"spacegroup": 7
},
{
"id": "mp-862969",
"created_at": "2022-09-04T14:39:15.135634Z",
"structure_string": "Pm1 Y1 Mg2\n1.0\n0.000000 3.832402 3.832402\n3.832402 0.000000 3.832402\n3.832402 3.832402 0.000000\nPm Y Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Y\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Y",
"Mg"
],
"chemical_system": "Mg-Pm-Y",
"density": 4.167242229720456,
"density_atomic": 0.03553176828424372,
"volume": 112.57531480001711,
"volume_molar": 16.948609795675356,
"formula_full": "Pm1 Y1 Mg2",
"formula_reduced": "PmYMg2",
"formula_anonymous": "ABC2",
"energy": -14.85582428,
"energy_per_atom": -3.71395607,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.85582428,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.55e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.703000Z",
"spacegroup": 225
}
]
}