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{
"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",
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],
"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,
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"energy_uncorrected": -655.44847397,
"band_gap": 1.6920999999999995,
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"is_magnetic": true,
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"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,
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"elements": [
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"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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"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",
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"elements": [
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"Cu",
"Te"
],
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"density": 7.1635258621663995,
"density_atomic": 0.035505610925628005,
"volume": 112.6582502235666,
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"formula_full": "Er1 Cu1 Te2",
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"formula_anonymous": "ABC2",
"energy": -19.24001342,
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"total_magnetization": 6.35e-05,
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"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",
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"elements": [
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"Mn",
"V",
"P",
"O"
],
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"density_atomic": 0.09259764488936212,
"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,
"energy_per_atom": -7.594041253,
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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,
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"elements": [
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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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"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,
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"updated_at": "2021-11-28T01:39:02.057000Z",
"spacegroup": 2
},
{
"id": "mp-1197229",
"created_at": "2022-09-04T14:48:18.454234Z",
"structure_string": "Er11 Ni60 C6\n1.0\n-6.211411 6.211411 6.211411\n6.211411 -6.211411 6.211411\n6.211411 6.211411 -6.211411\nEr Ni C\n11 60 6\ndirect\n0.000000 0.000000 0.337071 Er\n0.000000 0.337071 0.000000 Er\n0.337071 0.000000 0.000000 Er\n0.662929 0.662929 0.662929 Er\n0.000000 0.000000 0.662929 Er\n0.000000 0.662929 0.000000 Er\n0.662929 0.000000 0.000000 Er\n0.337071 0.337071 0.337071 Er\n0.500000 0.500000 0.000000 Er\n0.500000 0.000000 0.500000 Er\n0.000000 0.500000 0.500000 Er\n0.000000 0.767073 0.418873 Ni\n0.232927 0.232927 0.651800 Ni\n0.767073 0.000000 0.418873 Ni\n0.000000 0.418873 0.767073 Ni\n0.767073 0.418873 0.000000 Ni\n0.232927 0.651800 0.232927 Ni\n0.651800 0.232927 0.232927 Ni\n0.418873 0.767073 0.000000 Ni\n0.418873 0.000000 0.767073 Ni\n0.348200 0.581127 0.581127 Ni\n0.581127 0.581127 0.348200 Ni\n0.581127 0.348200 0.581127 Ni\n0.000000 0.232927 0.581127 Ni\n0.767073 0.767073 0.348200 Ni\n0.232927 0.000000 0.581127 Ni\n0.000000 0.581127 0.232927 Ni\n0.232927 0.581127 0.000000 Ni\n0.767073 0.348200 0.767073 Ni\n0.348200 0.767073 0.767073 Ni\n0.581127 0.232927 0.000000 Ni\n0.581127 0.000000 0.232927 Ni\n0.651800 0.418873 0.418873 Ni\n0.418873 0.418873 0.651800 Ni\n0.418873 0.651800 0.418873 Ni\n0.148472 0.318726 0.467198 Ni\n0.681274 0.829746 0.148472 Ni\n0.170254 0.851528 0.318726 Ni\n0.851528 0.170254 0.318726 Ni\n0.318726 0.148472 0.467198 Ni\n0.829746 0.681274 0.148472 Ni\n0.851528 0.318726 0.170254 Ni\n0.318726 0.467198 0.148472 Ni\n0.829746 0.148472 0.681274 Ni\n0.148472 0.467198 0.318726 Ni\n0.681274 0.148472 0.829746 Ni\n0.170254 0.318726 0.851528 Ni\n0.148472 0.681274 0.829746 Ni\n0.318726 0.170254 0.851528 Ni\n0.467198 0.148472 0.318726 Ni\n0.148472 0.829746 0.681274 Ni\n0.318726 0.851528 0.170254 Ni\n0.467198 0.318726 0.148472 Ni\n0.851528 0.681274 0.532802 Ni\n0.681274 0.532802 0.851528 Ni\n0.532802 0.851528 0.681274 Ni\n0.851528 0.532802 0.681274 Ni\n0.681274 0.851528 0.532802 Ni\n0.532802 0.681274 0.851528 Ni\n0.856646 0.856646 0.000000 Ni\n0.143354 0.000000 0.143354 Ni\n0.000000 0.143354 0.143354 Ni\n0.143354 0.143354 0.000000 Ni\n0.856646 0.000000 0.856646 Ni\n0.000000 0.856646 0.856646 Ni\n0.750000 0.250000 0.500000 Ni\n0.750000 0.500000 0.250000 Ni\n0.500000 0.250000 0.750000 Ni\n0.250000 0.500000 0.750000 Ni\n0.250000 0.750000 0.500000 Ni\n0.500000 0.750000 0.250000 Ni\n0.708129 0.708129 0.000000 C\n0.291871 0.000000 0.291871 C\n0.000000 0.291871 0.291871 C\n0.291871 0.291871 0.000000 C\n0.708129 0.000000 0.708129 C\n0.000000 0.708129 0.708129 C\n",
"nsites": 77,
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"elements": [
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],
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"density": 9.412377821331829,
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"volume": 958.5853597158697,
"volume_molar": 7.497059696992468,
"formula_full": "Er11 Ni60 C6",
"formula_reduced": "Er11(Ni10C)6",
"formula_anonymous": "A6B11C60",
"energy": -474.36140967,
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"updated_at": "2021-11-28T01:38:37.274000Z",
"spacegroup": 229
},
{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:48:18.483833Z",
"structure_string": "Ca9 Mn2 N8\n1.0\n9.609609 -0.165423 0.521843\n1.334301 4.722443 0.000000\n2.396257 -0.677050 7.466138\nCa Mn N\n9 2 8\ndirect\n0.000000 0.500000 0.500000 Ca\n0.075128 0.962436 0.762910 Ca\n0.924872 0.037564 0.237090 Ca\n0.654535 0.672733 0.448076 Ca\n0.345465 0.327267 0.551924 Ca\n0.826149 0.586926 0.986429 Ca\n0.173851 0.413074 0.013571 Ca\n0.387801 0.806100 0.179967 Ca\n0.612199 0.193900 0.820033 Ca\n0.385847 0.807077 0.799981 Mn\n0.614153 0.192923 0.200019 Mn\n0.218322 0.890839 0.997774 N\n0.781678 0.109161 0.002226 N\n0.365035 0.817482 0.593700 N\n0.634965 0.182518 0.406300 N\n0.568636 0.715682 0.811473 N\n0.431364 0.284318 0.188527 N\n0.927163 0.536418 0.248208 N\n0.072837 0.463582 0.751792 N\n",
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}