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{
"id": "mp-1190456",
"created_at": "2022-09-04T14:41:59.850452Z",
"structure_string": "Mn2 B4 H16\n1.0\n5.599874 0.000000 0.000000\n0.000000 5.599874 0.000000\n0.000000 0.000000 5.952875\nMn B H\n2 4 16\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.251592 0.248408 0.250000 B\n0.248408 0.748408 0.750000 B\n0.751592 0.251592 0.750000 B\n0.748408 0.751592 0.250000 B\n0.465703 0.280920 0.286166 H\n0.034297 0.780920 0.786166 H\n0.719080 0.465703 0.713834 H\n0.780920 0.965703 0.213834 H\n0.534297 0.719080 0.286166 H\n0.965703 0.219080 0.786166 H\n0.280920 0.534297 0.713834 H\n0.219080 0.034297 0.213834 H\n0.675075 0.139716 0.586787 H\n0.824925 0.639716 0.086787 H\n0.860284 0.675075 0.413213 H\n0.639716 0.175075 0.913213 H\n0.324925 0.860284 0.586787 H\n0.175075 0.360284 0.086787 H\n0.139716 0.324925 0.413213 H\n0.360284 0.824925 0.913213 H\n",
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{
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"structure_string": "K4 Fe2 F10\n1.0\n2.911827 6.617527 0.000000\n-2.911827 6.617527 0.000000\n0.000000 3.483492 6.628120\nK Fe F\n4 2 10\ndirect\n0.476028 0.476028 0.248791 K\n0.523972 0.523972 0.751209 K\n0.166538 0.166538 0.227200 K\n0.833462 0.833462 0.772800 K\n0.189626 0.189626 0.715208 Fe\n0.810374 0.810374 0.284792 Fe\n0.000000 0.500000 0.500000 F\n0.500000 0.000000 0.500000 F\n0.057267 0.057267 0.670415 F\n0.942733 0.942733 0.329585 F\n0.342934 0.342934 0.689831 F\n0.657066 0.657066 0.310169 F\n0.897800 0.379744 0.915026 F\n0.379744 0.897800 0.915026 F\n0.102200 0.620256 0.084974 F\n0.620256 0.102200 0.084974 F\n",
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"density_atomic": 0.06263806508902364,
"volume": 255.43573188699526,
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"formula_full": "K4 Fe2 F10",
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"spacegroup": 12
},
{
"id": "mp-754601",
"created_at": "2022-09-04T14:41:02.847616Z",
"structure_string": "Li4 V6 Te2 O16\n1.0\n5.889581 -0.000624 0.000275\n-2.945331 5.101463 -0.000549\n0.000292 -0.000506 10.254401\nLi V Te O\n4 6 2 16\ndirect\n0.333312 0.666685 0.899436 Li\n0.000015 0.000034 0.989909 Li\n0.999985 0.000018 0.489909 Li\n0.666688 0.333374 0.399436 Li\n0.177822 0.821778 0.219400 V\n0.178337 0.356152 0.219389 V\n0.643948 0.822279 0.219369 V\n0.356052 0.178331 0.719369 V\n0.822178 0.643955 0.719400 V\n0.821663 0.177815 0.719389 V\n0.333380 0.666660 0.505558 Te\n0.666620 0.333280 0.005558 Te\n0.160968 0.839963 0.602090 O\n0.021560 0.510911 0.329204 O\n0.333330 0.666611 0.102974 O\n0.999979 0.000101 0.303966 O\n0.000021 0.000124 0.803966 O\n0.160049 0.321074 0.602154 O\n0.489233 0.978435 0.329258 O\n0.489285 0.510716 0.329083 O\n0.321007 0.159866 0.102128 O\n0.678993 0.838858 0.602128 O\n0.510767 0.489201 0.829258 O\n0.510715 0.021431 0.829083 O\n0.666670 0.333281 0.602974 O\n0.839032 0.678995 0.102090 O\n0.978440 0.489350 0.829204 O\n0.839951 0.161025 0.102154 O\n",
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"formula_full": "Li4 V6 Te2 O16",
"formula_reduced": "Li2V3TeO8",
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"spacegroup": 186
},
{
"id": "mp-1218289",
"created_at": "2022-09-04T14:43:52.422627Z",
"structure_string": "Sr1 Dy2 Fe2 O7\n1.0\n-1.899408 1.899408 10.086701\n1.899408 -1.899408 10.086701\n1.899408 1.899408 -10.086701\nSr Dy Fe O\n1 2 2 7\ndirect\n0.688205 0.688205 0.000000 Sr\n0.321678 0.321678 0.000000 Dy\n0.509364 0.509364 0.000000 Dy\n0.901277 0.901277 0.000000 Fe\n0.100723 0.100723 0.000000 Fe\n0.803443 0.803443 0.000000 O\n0.206987 0.206987 0.000000 O\n0.896992 0.396992 0.500000 O\n0.396992 0.896992 0.500000 O\n0.088677 0.588677 0.500000 O\n0.588677 0.088677 0.500000 O\n0.996985 0.996985 0.000000 O\n",
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"density": 7.258874955158422,
"density_atomic": 0.08243954417069776,
"volume": 145.56121240982392,
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"formula_full": "Sr1 Dy2 Fe2 O7",
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"energy": -95.01904277,
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"spacegroup": 107
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{
"id": "mp-780696",
"created_at": "2022-09-04T14:41:46.441812Z",
"structure_string": "Ca2 Mn2 As4 H12 O20\n1.0\n7.051194 0.000000 0.000000\n1.135584 7.661327 0.000000\n1.178263 0.641441 8.471955\nCa Mn As H O\n2 2 4 12 20\ndirect\n0.871808 0.101517 0.829753 Ca\n0.128192 0.898483 0.170247 Ca\n0.661787 0.849535 0.578076 Mn\n0.338213 0.150465 0.421924 Mn\n0.364165 0.136977 0.815167 As\n0.165123 0.771314 0.572337 As\n0.834877 0.228686 0.427663 As\n0.635835 0.863023 0.184833 As\n0.577926 0.767040 0.955179 H\n0.750301 0.460186 0.918290 H\n0.124373 0.608684 0.947833 H\n0.501692 0.576536 0.726453 H\n0.715191 0.489005 0.662256 H\n0.234725 0.472343 0.678975 H\n0.765275 0.527657 0.321025 H\n0.284809 0.510995 0.337744 H\n0.498308 0.423464 0.273547 H\n0.875627 0.391316 0.052167 H\n0.249699 0.539814 0.081710 H\n0.422074 0.232960 0.044821 H\n0.860639 0.373592 0.943444 O\n0.418716 0.293337 0.938338 O\n0.576723 0.995444 0.793045 O\n0.177647 0.038278 0.913846 O\n0.944458 0.873631 0.648701 O\n0.638719 0.595689 0.712002 O\n0.230692 0.595539 0.713413 O\n0.839088 0.305342 0.606273 O\n0.302516 0.263906 0.650928 O\n0.340767 0.903466 0.570505 O\n0.659233 0.096534 0.429495 O\n0.697484 0.736094 0.349072 O\n0.160912 0.694658 0.393727 O\n0.769308 0.404461 0.286587 O\n0.361281 0.404311 0.287998 O\n0.055542 0.126369 0.351299 O\n0.822353 0.961722 0.086154 O\n0.423277 0.004556 0.206955 O\n0.581284 0.706663 0.061662 O\n0.139361 0.626408 0.056556 O\n",
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],
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"volume": 457.6677422318049,
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"formula_full": "Ca2 Mn2 As4 H12 O20",
"formula_reduced": "CaMnAs2(H3O5)2",
"formula_anonymous": "ABC2D6E10",
"energy": -252.08325873,
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},
{
"id": "mp-22472",
"created_at": "2022-09-04T14:44:16.033641Z",
"structure_string": "Ba6 Cu2 Ru4 O18\n1.0\n2.881379 -5.173345 0.000000\n2.881379 5.173345 0.000000\n0.000000 0.000000 14.402445\nBa Cu Ru O\n6 2 4 18\ndirect\n0.678111 0.321889 0.594527 Ba\n0.321889 0.678111 0.405473 Ba\n0.321889 0.678111 0.094527 Ba\n0.678111 0.321889 0.905473 Ba\n0.982779 0.017221 0.250000 Ba\n0.017221 0.982779 0.750000 Ba\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.648176 0.351824 0.347851 Ru\n0.351824 0.648176 0.652149 Ru\n0.351824 0.648176 0.847851 Ru\n0.648176 0.351824 0.152149 Ru\n0.819963 0.687503 0.410632 O\n0.687503 0.819963 0.589368 O\n0.180037 0.312497 0.910632 O\n0.312497 0.180037 0.089368 O\n0.180037 0.312497 0.589368 O\n0.312497 0.180037 0.410632 O\n0.819963 0.687503 0.089368 O\n0.687503 0.819963 0.910632 O\n0.197151 0.802849 0.581166 O\n0.802849 0.197151 0.418834 O\n0.802849 0.197151 0.081166 O\n0.197151 0.802849 0.918834 O\n0.501674 0.498326 0.750000 O\n0.498326 0.501674 0.250000 O\n0.501845 0.948710 0.750000 O\n0.948710 0.501845 0.250000 O\n0.498156 0.051290 0.250000 O\n0.051290 0.498155 0.750000 O\n",
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"formula_full": "Ba6 Cu2 Ru4 O18",
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{
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"created_at": "2022-09-04T14:45:08.467022Z",
"structure_string": "Mn3 Sb1 O8\n1.0\n5.159738 -3.039668 0.000000\n5.159738 3.039668 0.000000\n3.369030 0.000000 4.950971\nMn Sb O\n3 1 8\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Sb\n0.273094 0.273094 0.273094 O\n0.765293 0.765293 0.264287 O\n0.264287 0.765293 0.765293 O\n0.726906 0.726906 0.726906 O\n0.765293 0.264287 0.765293 O\n0.234707 0.234707 0.735713 O\n0.735713 0.234707 0.234707 O\n0.234707 0.735713 0.234707 O\n",
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"formula_full": "Mn3 Sb1 O8",
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{
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"structure_string": "V4 Ni2 P6 O24\n1.0\n8.473558 -0.099294 -0.070086\n4.181570 7.370585 -0.070086\n4.181570 2.402615 6.968347\nV Ni P O\n4 2 6 24\ndirect\n0.142030 0.142030 0.142030 V\n0.357970 0.357970 0.357970 V\n0.642030 0.642030 0.642030 V\n0.857970 0.857970 0.857970 V\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.043670 0.750000 0.456330 P\n0.456330 0.043670 0.750000 P\n0.750000 0.456330 0.043670 P\n0.250000 0.543670 0.956330 P\n0.543670 0.956330 0.250000 P\n0.956330 0.250000 0.543670 P\n0.114643 0.315967 0.504163 O\n0.315967 0.504163 0.114643 O\n0.059006 0.909944 0.257740 O\n0.504163 0.114643 0.315967 O\n0.004163 0.815967 0.614643 O\n0.242260 0.590056 0.440994 O\n0.257740 0.059006 0.909944 O\n0.440994 0.242260 0.590056 O\n0.184033 0.385357 0.995837 O\n0.590056 0.440994 0.242260 O\n0.090056 0.742260 0.940994 O\n0.385357 0.995837 0.184033 O\n0.614643 0.004163 0.815967 O\n0.909944 0.257740 0.059006 O\n0.409944 0.559006 0.757740 O\n0.815967 0.614643 0.004163 O\n0.559006 0.757740 0.409944 O\n0.742260 0.940994 0.090056 O\n0.757740 0.409944 0.559006 O\n0.995837 0.184033 0.385357 O\n0.495837 0.885357 0.684033 O\n0.940994 0.090056 0.742260 O\n0.684033 0.495837 0.885357 O\n0.885357 0.684033 0.495837 O\n",
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{
"id": "mp-1104492",
"created_at": "2022-09-04T14:39:42.507393Z",
"structure_string": "Fe2 S2 O8 F2\n1.0\n0.733264 -4.813707 1.705719\n4.855294 -0.079143 -1.858580\n4.864144 -0.036679 5.575809\nFe S O F\n2 2 8 2\ndirect\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.618625 0.910381 0.744019 S\n0.381375 0.089619 0.255981 S\n0.741693 0.756656 0.605755 O\n0.258307 0.243344 0.394245 O\n0.675030 0.211601 0.623135 O\n0.324970 0.788399 0.376865 O\n0.313628 0.836069 0.832662 O\n0.686372 0.163931 0.167338 O\n0.731287 0.835934 0.913673 O\n0.268713 0.164066 0.086327 O\n0.932099 0.657707 0.239543 F\n0.067901 0.342293 0.760457 F\n",
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{
"id": "mp-756896",
"created_at": "2022-09-04T14:48:01.537567Z",
"structure_string": "Li4 Mn1 V3 O8\n1.0\n5.099199 0.000000 0.000000\n-0.000051 5.724035 0.000000\n-0.008578 -0.096025 6.581571\nLi Mn V O\n4 1 3 8\ndirect\n0.008837 0.079737 0.376244 Li\n0.506019 0.409418 0.873048 Li\n0.010314 0.584717 0.121372 Li\n0.503409 0.922739 0.627432 Li\n0.502689 0.914439 0.125703 Mn\n0.998346 0.084232 0.875947 V\n0.510109 0.409936 0.368858 V\n0.008902 0.587700 0.628563 V\n0.623568 0.082327 0.873008 O\n0.607252 0.110749 0.385938 O\n0.110092 0.413224 0.861490 O\n0.142084 0.427596 0.383792 O\n0.623403 0.573207 0.603380 O\n0.608712 0.566722 0.146340 O\n0.110445 0.908869 0.631880 O\n0.099417 0.924387 0.117005 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.1422857766695866,
"density_atomic": 0.08328871665947646,
"volume": 192.10285188347353,
"volume_molar": 7.230440090248179,
"formula_full": "Li4 Mn1 V3 O8",
"formula_reduced": "Li4MnV3O8",
"formula_anonymous": "AB3C4D8",
"energy": -120.8123065,
"energy_per_atom": -7.55076915625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.5483065,
"band_gap": 0.7128999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0004155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.522000Z",
"spacegroup": 1
},
{
"id": "mp-1205732",
"created_at": "2022-09-04T14:41:13.484797Z",
"structure_string": "V2 N2 Cl6\n1.0\n3.650631 -6.323079 0.000000\n3.650631 6.323079 0.000000\n0.000000 0.000000 5.920421\nV N Cl\n2 2 6\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.333333 0.666667 0.750000 N\n0.666667 0.333333 0.250000 N\n0.147292 0.294584 0.250000 Cl\n0.852708 0.705416 0.750000 Cl\n0.705416 0.852708 0.250000 Cl\n0.294584 0.147292 0.750000 Cl\n0.147292 0.852708 0.250000 Cl\n0.852708 0.147292 0.750000 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"V",
"N",
"Cl"
],
"chemical_system": "Cl-N-V",
"density": 2.081495989411634,
"density_atomic": 0.036586500287040406,
"volume": 273.3248581182874,
"volume_molar": 16.460007687953553,
"formula_full": "V2 N2 Cl6",
"formula_reduced": "VNCl3",
"formula_anonymous": "ABC3",
"energy": -49.23871004,
"energy_per_atom": -4.923871004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.55471004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0004155,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.287000Z",
"spacegroup": 194
},
{
"id": "mp-1232438",
"created_at": "2022-09-04T14:43:57.558232Z",
"structure_string": "Li6 Mn3 Co1 O10\n1.0\n1.434271 10.817228 0.000000\n-1.434271 10.817228 0.000000\n0.000000 0.823952 5.778459\nLi Mn Co O\n6 3 1 10\ndirect\n0.600195 0.600195 0.700062 Li\n0.796218 0.796218 0.101401 Li\n0.192494 0.192494 0.908464 Li\n0.402944 0.402944 0.300209 Li\n0.009621 0.009621 0.489286 Li\n0.600774 0.600774 0.200779 Li\n0.007941 0.007941 0.000550 Mn\n0.193554 0.193554 0.400772 Mn\n0.400990 0.400990 0.795795 Mn\n0.796417 0.796417 0.602161 Co\n0.503091 0.503091 0.773571 O\n0.701348 0.701348 0.174436 O\n0.092131 0.092131 0.957618 O\n0.293459 0.293459 0.377764 O\n0.899807 0.899807 0.566575 O\n0.698413 0.698413 0.627378 O\n0.904557 0.904557 0.026927 O\n0.297106 0.297106 0.825412 O\n0.499710 0.499710 0.226911 O\n0.109231 0.109231 0.443931 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9395300277803114,
"density_atomic": 0.11154259984065999,
"volume": 179.30369229846042,
"volume_molar": 5.398960369045284,
"formula_full": "Li6 Mn3 Co1 O10",
"formula_reduced": "Li6Mn3CoO10",
"formula_anonymous": "AB3C6D10",
"energy": -135.93459411,
"energy_per_atom": -6.796729705500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.42259411,
"band_gap": 0.9677000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.000418,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.450000Z",
"spacegroup": 8
}
]
}