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{
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"results": [
{
"id": "mp-1222113",
"created_at": "2022-09-04T14:48:18.433101Z",
"structure_string": "Mg4 Sn1 Ge1\n1.0\n0.000000 4.075473 4.075473\n4.075473 0.000000 4.075473\n4.075473 4.075473 0.000000\nMg Sn Ge\n4 1 1\ndirect\n0.624889 0.624889 0.125332 Mg\n0.624889 0.125332 0.624889 Mg\n0.125332 0.624889 0.624889 Mg\n0.624889 0.624889 0.624889 Mg\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Ge\n",
"nsites": 6,
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"elements": [
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"Sn",
"Ge"
],
"chemical_system": "Ge-Mg-Sn",
"density": 3.5394535757945893,
"density_atomic": 0.04431871848276615,
"volume": 135.38297598413567,
"volume_molar": 13.588255631402742,
"formula_full": "Mg4 Sn1 Ge1",
"formula_reduced": "Mg4SnGe",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "mp-972892",
"created_at": "2022-09-04T14:48:18.444757Z",
"structure_string": "Mg1 Hg5\n1.0\n1.790345 -8.479789 0.000000\n1.790345 8.479789 0.000000\n0.000000 0.000000 5.076391\nMg Hg\n1 5\ndirect\n0.779523 0.220477 0.500000 Mg\n0.325575 0.674425 0.000000 Hg\n0.666238 0.333762 0.000000 Hg\n0.001216 0.998784 0.000000 Hg\n0.439790 0.560210 0.500000 Hg\n0.120989 0.879011 0.500000 Hg\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Hg-Mg",
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"volume": 154.13697617011388,
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"formula_full": "Mg1 Hg5",
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"formula_anonymous": "AB5",
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 3.19e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:51.836000Z",
"spacegroup": 38
},
{
"id": "mp-758947",
"created_at": "2022-09-04T14:48:18.499189Z",
"structure_string": "Li14 Mn14 P12 O48 F6\n1.0\n6.801944 -11.781312 0.000000\n6.801944 11.781312 0.000000\n0.000000 0.000000 6.512172\nLi Mn P O F\n14 14 12 48 6\ndirect\n0.130829 0.707395 0.997923 Li\n0.126856 0.709957 0.524293 Li\n0.423434 0.130829 0.497923 Li\n0.416898 0.126856 0.024293 Li\n0.709957 0.583102 0.024293 Li\n0.707395 0.576566 0.497923 Li\n0.000000 0.000000 0.998457 Li\n0.000000 0.000000 0.498457 Li\n0.292605 0.423434 0.997923 Li\n0.290043 0.416898 0.524293 Li\n0.583102 0.873144 0.524293 Li\n0.576566 0.869171 0.997923 Li\n0.873144 0.290043 0.024293 Li\n0.869171 0.292605 0.497923 Li\n0.255804 0.189870 0.255599 Mn\n0.189870 0.934066 0.755599 Mn\n0.500413 0.394306 0.755780 Mn\n0.106107 0.500413 0.255780 Mn\n0.065934 0.255804 0.755599 Mn\n0.394306 0.893893 0.255780 Mn\n0.333333 0.666667 0.496051 Mn\n0.666667 0.333333 0.996051 Mn\n0.605694 0.106107 0.755780 Mn\n0.934066 0.744196 0.255599 Mn\n0.893893 0.499587 0.755780 Mn\n0.499587 0.605694 0.255780 Mn\n0.810130 0.065934 0.255599 Mn\n0.744196 0.810130 0.755599 Mn\n0.250624 0.185704 0.754918 P\n0.185704 0.935080 0.254918 P\n0.488484 0.369313 0.261274 P\n0.119171 0.488484 0.761274 P\n0.369313 0.880829 0.761274 P\n0.064920 0.250624 0.254918 P\n0.935080 0.749376 0.754918 P\n0.630687 0.119171 0.261274 P\n0.880829 0.511516 0.261274 P\n0.511516 0.630687 0.761274 P\n0.814296 0.064920 0.754918 P\n0.749376 0.814296 0.254918 P\n0.119009 0.133176 0.755266 O\n0.133176 0.014167 0.255266 O\n0.000731 0.681520 0.750924 O\n0.376511 0.374635 0.244615 O\n0.283749 0.140953 0.564222 O\n0.140953 0.857204 0.064222 O\n0.284481 0.143783 0.948868 O\n0.143783 0.859301 0.448868 O\n0.319211 0.000731 0.250924 O\n0.001876 0.376511 0.744615 O\n0.553956 0.438520 0.452347 O\n0.115436 0.553956 0.952347 O\n0.459156 0.244990 0.267557 O\n0.139732 0.564962 0.565424 O\n0.564962 0.425230 0.065424 O\n0.681520 0.680789 0.250924 O\n0.244990 0.785834 0.767557 O\n0.374635 0.998124 0.744615 O\n0.985833 0.119009 0.255266 O\n0.214166 0.459156 0.767557 O\n0.140699 0.284481 0.448868 O\n0.438520 0.884564 0.952347 O\n0.142796 0.283749 0.064222 O\n0.574770 0.139732 0.065424 O\n0.425230 0.860268 0.565424 O\n0.857204 0.716251 0.564222 O\n0.561480 0.115436 0.452347 O\n0.859301 0.715519 0.948868 O\n0.785834 0.540844 0.267557 O\n0.014167 0.880991 0.755266 O\n0.625365 0.001876 0.244615 O\n0.755010 0.214166 0.267557 O\n0.318480 0.319211 0.750924 O\n0.435038 0.574770 0.565424 O\n0.860268 0.435038 0.065424 O\n0.540844 0.755010 0.767557 O\n0.884564 0.446044 0.452347 O\n0.446044 0.561480 0.952347 O\n0.998124 0.623489 0.244615 O\n0.680789 0.999269 0.750924 O\n0.856217 0.140699 0.948868 O\n0.715519 0.856217 0.448868 O\n0.859047 0.142796 0.564222 O\n0.716251 0.859047 0.064222 O\n0.623489 0.625365 0.744615 O\n0.999269 0.318480 0.250924 O\n0.866824 0.985833 0.755266 O\n0.880991 0.866824 0.255266 O\n0.250009 0.726946 0.282791 F\n0.523063 0.250009 0.782791 F\n0.726946 0.476937 0.782791 F\n0.273054 0.523063 0.282791 F\n0.476937 0.749991 0.282791 F\n0.749991 0.273054 0.782791 F\n",
"nsites": 94,
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"elements": [
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"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P",
"density": 3.3728175019351445,
"density_atomic": 0.09006276702600674,
"volume": 1043.7165446277743,
"volume_molar": 6.686604197116254,
"formula_full": "Li14 Mn14 P12 O48 F6",
"formula_reduced": "Li7Mn7P6(O8F)3",
"formula_anonymous": "A3B6C7D7E24",
"energy": -714.54847397,
"energy_per_atom": -7.60157951031915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -655.44847397,
"band_gap": 1.6920999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 70.1658989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:47.523000Z",
"spacegroup": 173
},
{
"id": "mp-1084785",
"created_at": "2022-09-04T14:48:18.562432Z",
"structure_string": "K2 Al2 O4\n1.0\n0.000000 4.029602 4.029602\n4.029602 0.000000 4.029602\n4.029602 4.029602 0.000000\nK Al O\n2 2 4\ndirect\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.750000 Al\n0.125000 0.625000 0.625000 O\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.125000 O\n0.625000 0.625000 0.625000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"K",
"Al",
"O"
],
"chemical_system": "Al-K-O",
"density": 2.489069746339283,
"density_atomic": 0.06113269349190463,
"volume": 130.8628745608826,
"volume_molar": 9.850933135798227,
"formula_full": "K2 Al2 O4",
"formula_reduced": "KAlO2",
"formula_anonymous": "ABC2",
"energy": -52.29396068,
"energy_per_atom": -6.536745085,
"energy_above_hull": null,
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"energy_uncorrected": -49.54596068,
"band_gap": 2.9467,
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"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:05.984000Z",
"spacegroup": 227
},
{
"id": "mp-1225521",
"created_at": "2022-09-04T14:48:18.905407Z",
"structure_string": "Er1 Cu1 Te2\n1.0\n-2.177245 -3.771176 -0.000061\n-4.354556 0.000038 -0.000061\n-0.000099 -0.000057 -6.860253\nEr Cu Te\n1 1 2\ndirect\n0.999994 0.999994 0.988521 Er\n0.666684 0.666684 0.361472 Cu\n0.666682 0.666682 0.746190 Te\n0.333339 0.333339 0.261817 Te\n",
"nsites": 4,
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"elements": [
"Er",
"Cu",
"Te"
],
"chemical_system": "Cu-Er-Te",
"density": 7.1635258621663995,
"density_atomic": 0.035505610925628005,
"volume": 112.6582502235666,
"volume_molar": 16.96109601554049,
"formula_full": "Er1 Cu1 Te2",
"formula_reduced": "ErCuTe2",
"formula_anonymous": "ABC2",
"energy": -19.24001342,
"energy_per_atom": -4.810003355,
"energy_above_hull": null,
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"energy_uncorrected": -18.39601342,
"band_gap": 0.6612999999999998,
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"total_magnetization": 6.35e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:44.913000Z",
"spacegroup": 156
},
{
"id": "mp-779239",
"created_at": "2022-09-04T14:48:18.447814Z",
"structure_string": "Li6 Mn2 V2 P6 O24\n1.0\n6.402352 5.829197 0.000000\n-6.402352 5.829197 0.000000\n0.000000 2.556609 5.787377\nLi Mn V P O\n6 2 2 6 24\ndirect\n0.996639 0.004639 0.751102 Li\n0.712585 0.289277 0.250748 Li\n0.500216 0.499958 0.499588 Li\n0.499958 0.500216 0.999588 Li\n0.289277 0.712585 0.750748 Li\n0.004639 0.996639 0.251102 Li\n0.375309 0.056221 0.869262 Mn\n0.056221 0.375309 0.369262 Mn\n0.941706 0.623723 0.639587 V\n0.623723 0.941706 0.139587 V\n0.713130 0.285788 0.750683 P\n0.860914 0.665413 0.136639 P\n0.665413 0.860914 0.636639 P\n0.339341 0.133747 0.365423 P\n0.133747 0.339341 0.865423 P\n0.285788 0.713130 0.250683 P\n0.986721 0.661694 0.910110 O\n0.946192 0.613975 0.326803 O\n0.742052 0.174114 0.967270 O\n0.828010 0.263573 0.526281 O\n0.848832 0.841439 0.599038 O\n0.734169 0.461442 0.768030 O\n0.841439 0.848832 0.099038 O\n0.702122 0.545320 0.204607 O\n0.613975 0.946192 0.826803 O\n0.661694 0.986721 0.410110 O\n0.537814 0.257945 0.728895 O\n0.545320 0.702122 0.704607 O\n0.453739 0.296205 0.294657 O\n0.461442 0.734169 0.268030 O\n0.341605 0.011792 0.596753 O\n0.404737 0.046634 0.174118 O\n0.296205 0.453739 0.794657 O\n0.144536 0.156734 0.890404 O\n0.257945 0.537814 0.228895 O\n0.156734 0.144536 0.390404 O\n0.174114 0.742052 0.467270 O\n0.263573 0.828010 0.026281 O\n0.046634 0.404737 0.674118 O\n0.011792 0.341605 0.096753 O\n",
"nsites": 40,
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"volume": 431.97642929032327,
"volume_molar": 6.5035571554712845,
"formula_full": "Li6 Mn2 V2 P6 O24",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -303.76165012,
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"updated_at": "2021-11-28T01:38:47.976000Z",
"spacegroup": 9
},
{
"id": "mp-756039",
"created_at": "2022-09-04T14:48:18.448469Z",
"structure_string": "Li4 Mn3 V2 Cu3 O16\n1.0\n2.909538 5.106023 0.000000\n-2.909538 5.106023 0.000000\n0.000000 0.286485 9.603141\nLi Mn V Cu O\n4 3 2 3 16\ndirect\n0.671785 0.671785 0.901730 Li\n0.997668 0.997668 0.994666 Li\n0.000656 0.000656 0.486989 Li\n0.324318 0.324318 0.405415 Li\n0.824493 0.824493 0.218776 Mn\n0.664282 0.167803 0.717121 Mn\n0.167803 0.664282 0.717121 Mn\n0.639023 0.639023 0.480622 V\n0.333822 0.333822 0.993188 V\n0.827007 0.334856 0.207409 Cu\n0.334856 0.827007 0.207409 Cu\n0.171097 0.171097 0.712928 Cu\n0.821185 0.343062 0.589594 O\n0.510251 0.510251 0.370935 O\n0.667541 0.667541 0.113789 O\n0.996201 0.996201 0.296263 O\n0.002533 0.002533 0.806024 O\n0.343062 0.821185 0.589594 O\n0.956531 0.530788 0.346566 O\n0.530788 0.956531 0.346566 O\n0.178105 0.178105 0.063802 O\n0.843513 0.843513 0.608791 O\n0.506957 0.045885 0.849093 O\n0.045885 0.506957 0.849093 O\n0.337777 0.337777 0.615673 O\n0.654766 0.162076 0.092916 O\n0.485935 0.485935 0.833197 O\n0.162076 0.654766 0.092916 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"V",
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"O"
],
"chemical_system": "Cu-Li-Mn-O-V",
"density": 4.312902858672614,
"density_atomic": 0.09813138530245732,
"volume": 285.33175103662626,
"volume_molar": 6.136814171570855,
"formula_full": "Li4 Mn3 V2 Cu3 O16",
"formula_reduced": "Li4Mn3V2Cu3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -196.78838822,
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -177.39238822,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:52.995000Z",
"spacegroup": 8
},
{
"id": "mp-568572",
"created_at": "2022-09-04T14:48:18.451757Z",
"structure_string": "W1 Se6 I1 Cl6\n1.0\n6.904958 0.000000 0.000000\n-0.942331 7.758481 0.000000\n-1.059059 -0.523848 8.342942\nW Se I Cl\n1 6 1 6\ndirect\n0.500000 0.500000 0.500000 W\n0.945153 0.981090 0.737170 Se\n0.980296 0.755486 0.117189 Se\n0.850211 0.207949 0.118352 Se\n0.019704 0.244514 0.882811 Se\n0.149789 0.792051 0.881648 Se\n0.054847 0.018910 0.262830 Se\n0.500000 0.000000 0.000000 I\n0.378704 0.765745 0.517128 Cl\n0.423656 0.486657 0.220833 Cl\n0.621296 0.234255 0.482872 Cl\n0.814447 0.643987 0.478325 Cl\n0.185553 0.356013 0.521675 Cl\n0.576344 0.513343 0.779167 Cl\n",
"nsites": 14,
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"elements": [
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"Se",
"I",
"Cl"
],
"chemical_system": "Cl-I-Se-W",
"density": 3.704965656449282,
"density_atomic": 0.03132355670098309,
"volume": 446.9479674241657,
"volume_molar": 19.22559694445872,
"formula_full": "W1 Se6 I1 Cl6",
"formula_reduced": "WSe6ICl6",
"formula_anonymous": "ABC6D6",
"energy": -56.262274360000006,
"energy_per_atom": -4.018733882857143,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:02.057000Z",
"spacegroup": 2
},
{
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{
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}