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{
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"results": [
{
"id": "mp-1177916",
"created_at": "2022-09-04T14:39:39.525117Z",
"structure_string": "Li8 Mn4 Cr12 O32\n1.0\n8.338659 0.000000 0.000000\n0.000000 8.338659 0.000000\n0.000000 0.000000 8.424175\nLi Mn Cr O\n8 4 12 32\ndirect\n0.748876 0.001498 0.626587 Li\n0.998502 0.251124 0.873413 Li\n0.501498 0.751124 0.876587 Li\n0.751124 0.501498 0.123413 Li\n0.251124 0.998502 0.126587 Li\n0.001498 0.748876 0.373413 Li\n0.498502 0.248876 0.376587 Li\n0.248876 0.498502 0.623413 Li\n0.622023 0.377977 0.750000 Mn\n0.877977 0.877977 0.000000 Mn\n0.377977 0.622023 0.250000 Mn\n0.122023 0.122023 0.500000 Mn\n0.871549 0.627785 0.750631 Cr\n0.124971 0.875029 0.750000 Cr\n0.372215 0.128451 0.749369 Cr\n0.127785 0.628451 0.000631 Cr\n0.375029 0.375029 0.000000 Cr\n0.628451 0.127785 0.999369 Cr\n0.128451 0.372215 0.250631 Cr\n0.875029 0.124971 0.250000 Cr\n0.627785 0.871549 0.249369 Cr\n0.872215 0.371549 0.500631 Cr\n0.624971 0.624971 0.500000 Cr\n0.371549 0.872215 0.499369 Cr\n0.854191 0.387703 0.739913 O\n0.631134 0.611046 0.736482 O\n0.353948 0.883712 0.738935 O\n0.889985 0.870806 0.767974 O\n0.129194 0.110015 0.732026 O\n0.116288 0.646052 0.761065 O\n0.388954 0.368866 0.763518 O\n0.612297 0.145809 0.760087 O\n0.887703 0.645809 0.989913 O\n0.111046 0.868866 0.986482 O\n0.383712 0.146052 0.988935 O\n0.370806 0.610015 0.017974 O\n0.610015 0.370806 0.982026 O\n0.146052 0.383712 0.011065 O\n0.868866 0.111046 0.013518 O\n0.645809 0.887703 0.010087 O\n0.145809 0.612297 0.239913 O\n0.368866 0.388954 0.236482 O\n0.646052 0.116288 0.238935 O\n0.110015 0.129194 0.267974 O\n0.870806 0.889985 0.232026 O\n0.883712 0.353948 0.261065 O\n0.611046 0.631134 0.263518 O\n0.387703 0.854191 0.260087 O\n0.112297 0.354191 0.489913 O\n0.888954 0.131134 0.486482 O\n0.616288 0.853948 0.488935 O\n0.629194 0.389985 0.517974 O\n0.389985 0.629194 0.482026 O\n0.853948 0.616288 0.511065 O\n0.131134 0.888954 0.513518 O\n0.354191 0.112297 0.510087 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.000573193425201,
"density_atomic": 0.09560227310000793,
"volume": 585.7601308435349,
"volume_molar": 6.299160642028187,
"formula_full": "Li8 Mn4 Cr12 O32",
"formula_reduced": "Li2MnCr3O8",
"formula_anonymous": "AB2C3D8",
"energy": -452.26958291000005,
"energy_per_atom": -8.076242551964286,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -399.62558291,
"band_gap": 0.9677999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 44.007425,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.474000Z",
"spacegroup": 96
},
{
"id": "mp-754832",
"created_at": "2022-09-04T14:39:41.293752Z",
"structure_string": "Li3 Co5 O1 F11\n1.0\n5.180601 -0.041122 0.057058\n-2.552105 1.551556 4.680204\n2.700577 -7.623018 4.720496\nLi Co O F\n3 5 1 11\ndirect\n0.022482 0.035200 0.999390 Li\n0.530531 0.298901 0.266230 Li\n0.508408 0.764303 0.760959 Li\n0.978071 0.495422 0.498020 Co\n0.312762 0.771829 0.146084 Co\n0.303086 0.232603 0.647615 Co\n0.770910 0.004755 0.401102 Co\n0.808510 0.507415 0.906521 Co\n0.602823 0.253865 0.457060 O\n0.079652 0.854774 0.352224 F\n0.223586 0.423944 0.288688 F\n0.208031 0.898643 0.802816 F\n0.406955 0.159272 0.042144 F\n0.377234 0.638198 0.542606 F\n0.098082 0.346564 0.847067 F\n0.911955 0.599672 0.103104 F\n0.596040 0.749821 0.950672 F\n0.709500 0.002332 0.195112 F\n0.709020 0.506285 0.709090 F\n0.892119 0.080602 0.608373 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 4.031251095596689,
"density_atomic": 0.08983560661118202,
"volume": 222.6288746127369,
"volume_molar": 6.70351210079146,
"formula_full": "Li3 Co5 O1 F11",
"formula_reduced": "Li3Co5OF11",
"formula_anonymous": "AB3C5D11",
"energy": -115.94034451,
"energy_per_atom": -5.7970172255,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -101.98134451,
"band_gap": 2.6076,
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"is_magnetic": true,
"total_magnetization": 15.0,
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"updated_at": "2021-11-28T01:34:33.053000Z",
"spacegroup": 1
},
{
"id": "mp-623670",
"created_at": "2022-09-04T14:39:40.284542Z",
"structure_string": "Ce20 C8 Br36\n1.0\n9.915491 0.000000 0.000000\n0.000000 11.284394 0.000000\n0.000000 0.000000 16.580257\nCe C Br\n20 8 36\ndirect\n0.047574 0.690596 0.450478 Ce\n0.250000 0.428476 0.159181 Ce\n0.250000 0.463167 0.935868 Ce\n0.750000 0.363730 0.350605 Ce\n0.750000 0.571524 0.840819 Ce\n0.547574 0.809404 0.950478 Ce\n0.750000 0.863730 0.149395 Ce\n0.047574 0.190596 0.049522 Ce\n0.250000 0.136270 0.850605 Ce\n0.452426 0.690596 0.450478 Ce\n0.750000 0.536833 0.064132 Ce\n0.750000 0.036833 0.435868 Ce\n0.250000 0.636270 0.649395 Ce\n0.250000 0.928476 0.340819 Ce\n0.750000 0.071524 0.659181 Ce\n0.952426 0.309404 0.549522 Ce\n0.547574 0.309404 0.549522 Ce\n0.452426 0.190596 0.049522 Ce\n0.952426 0.809404 0.950478 Ce\n0.250000 0.963167 0.564132 Ce\n0.250000 0.245257 0.970814 C\n0.750000 0.254743 0.470814 C\n0.750000 0.681220 0.957115 C\n0.750000 0.181220 0.542885 C\n0.250000 0.818780 0.457115 C\n0.250000 0.318780 0.042885 C\n0.250000 0.745257 0.529186 C\n0.750000 0.754743 0.029186 C\n0.534280 0.068476 0.888251 Br\n0.750000 0.839220 0.788780 Br\n0.427719 0.613884 0.061085 Br\n0.750000 0.113413 0.059103 Br\n0.965720 0.568476 0.611749 Br\n0.534280 0.568476 0.611749 Br\n0.572281 0.886116 0.561085 Br\n0.250000 0.660780 0.288780 Br\n0.051354 0.135178 0.675293 Br\n0.250000 0.886587 0.940897 Br\n0.927719 0.386116 0.938915 Br\n0.965720 0.068476 0.888251 Br\n0.427719 0.113884 0.438915 Br\n0.250000 0.372045 0.771752 Br\n0.051354 0.635178 0.824707 Br\n0.948646 0.864822 0.324707 Br\n0.572281 0.386116 0.938915 Br\n0.750000 0.339220 0.711220 Br\n0.072281 0.113884 0.438915 Br\n0.948646 0.364822 0.175293 Br\n0.927719 0.886116 0.561085 Br\n0.551354 0.864822 0.324707 Br\n0.072281 0.613884 0.061085 Br\n0.250000 0.386587 0.559103 Br\n0.551354 0.364822 0.175293 Br\n0.250000 0.872045 0.728248 Br\n0.465720 0.431524 0.388251 Br\n0.750000 0.613413 0.440897 Br\n0.750000 0.127955 0.271752 Br\n0.448646 0.635178 0.824707 Br\n0.034280 0.431524 0.388251 Br\n0.465720 0.931524 0.111749 Br\n0.448646 0.135178 0.675293 Br\n0.750000 0.627955 0.228248 Br\n0.250000 0.160780 0.211220 Br\n0.034280 0.931524 0.111749 Br\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Ce",
"C",
"Br"
],
"chemical_system": "Br-C-Ce",
"density": 5.169083786773371,
"density_atomic": 0.0344981852516288,
"volume": 1855.170048313724,
"volume_molar": 17.456398694814446,
"formula_full": "Ce20 C8 Br36",
"formula_reduced": "Ce5C2Br9",
"formula_anonymous": "A2B5C9",
"energy": -380.33146874,
"energy_per_atom": -5.9426791990625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -361.10746874,
"band_gap": 0.2626999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.4408378,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.678000Z",
"spacegroup": 62
},
{
"id": "mp-757859",
"created_at": "2022-09-04T14:39:41.316275Z",
"structure_string": "Mn3 Co1 P6 O24\n1.0\n7.573518 -4.206065 0.000000\n7.573518 4.206065 0.000000\n5.237617 0.000000 6.900473\nMn Co P O\n3 1 6 24\ndirect\n0.644052 0.644052 0.644052 Mn\n0.856179 0.856179 0.856179 Mn\n0.355902 0.355902 0.355902 Mn\n0.144763 0.144763 0.144763 Co\n0.249753 0.532703 0.966609 P\n0.966609 0.249753 0.532703 P\n0.532703 0.966609 0.249753 P\n0.464485 0.034574 0.752270 P\n0.034574 0.752270 0.464485 P\n0.752270 0.464485 0.034574 P\n0.141109 0.273387 0.511919 O\n0.511919 0.141109 0.273387 O\n0.273387 0.511919 0.141109 O\n0.072218 0.718274 0.943212 O\n0.425919 0.559637 0.780020 O\n0.227524 0.357627 0.985330 O\n0.943212 0.072218 0.718274 O\n0.780020 0.425919 0.559637 O\n0.559637 0.780020 0.425919 O\n0.639850 0.012465 0.775014 O\n0.276520 0.059275 0.929375 O\n0.012465 0.775014 0.639850 O\n0.985330 0.227524 0.357627 O\n0.718274 0.943212 0.072218 O\n0.357627 0.985330 0.227524 O\n0.439946 0.220554 0.575143 O\n0.220554 0.575143 0.439946 O\n0.059275 0.929375 0.276520 O\n0.775014 0.639850 0.012465 O\n0.575143 0.439946 0.220554 O\n0.929375 0.276520 0.059275 O\n0.726708 0.487578 0.860109 O\n0.487578 0.860109 0.726708 O\n0.860109 0.726708 0.487578 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Mn",
"Co",
"P",
"O"
],
"chemical_system": "Co-Mn-O-P",
"density": 2.9974700436859663,
"density_atomic": 0.07733862002821046,
"volume": 439.62511857074736,
"volume_molar": 7.786718663719795,
"formula_full": "Mn3 Co1 P6 O24",
"formula_reduced": "Mn3Co(PO4)6",
"formula_anonymous": "AB3C6D24",
"energy": -257.7067291,
"energy_per_atom": -7.5796096794117656,
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"updated_at": "2021-11-28T01:34:41.096000Z",
"spacegroup": 146
},
{
"id": "mp-20534",
"created_at": "2022-09-04T14:40:00.546122Z",
"structure_string": "Gd1 Mg3\n1.0\n0.000000 3.635770 3.635770\n3.635770 0.000000 3.635770\n3.635770 3.635770 0.000000\nGd Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Gd\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Mg\n",
"nsites": 4,
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"elements": [
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],
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"density": 3.9762087783726026,
"density_atomic": 0.04161412719185357,
"volume": 96.12120378156207,
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"formula_full": "Gd1 Mg3",
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"energy": -19.20957762,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:53.037000Z",
"spacegroup": 225
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{
"id": "mp-1212946",
"created_at": "2022-09-04T14:39:40.167409Z",
"structure_string": "Dy4 V4 O8\n1.0\n-3.095552 3.095552 5.820172\n3.095552 -3.095552 5.820172\n3.095552 3.095552 -5.820172\nDy V O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Dy\n0.375000 0.625000 0.750000 Dy\n0.375000 0.625000 0.250000 Dy\n0.375000 0.125000 0.750000 Dy\n0.375000 0.125000 0.250000 V\n0.875000 0.125000 0.750000 V\n0.875000 0.125000 0.250000 V\n0.875000 0.625000 0.750000 V\n0.175224 0.409388 0.234164 O\n0.175224 0.941060 0.765836 O\n0.159388 0.425224 0.734164 O\n0.574776 0.840612 0.265836 O\n0.691060 0.425224 0.265836 O\n0.574776 0.308940 0.734164 O\n0.590612 0.824776 0.765836 O\n0.058940 0.824776 0.234164 O\n",
"nsites": 16,
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"elements": [
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"V",
"O"
],
"chemical_system": "Dy-O-V",
"density": 7.307737582648315,
"density_atomic": 0.07172126887892263,
"volume": 223.08584678013221,
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"formula_full": "Dy4 V4 O8",
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"energy": -134.92418672,
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"updated_at": "2021-11-28T01:34:31Z",
"spacegroup": 141
},
{
"id": "mp-1026685",
"created_at": "2022-09-04T14:39:40.196284Z",
"structure_string": "Mg14 Si1 W1\n1.0\n6.193805 0.000000 0.000000\n-3.096903 5.363992 -0.000000\n0.000000 -0.000000 9.989681\nMg Si W\n14 1 1\ndirect\n0.166101 0.833050 0.125000 Mg\n0.167964 0.833982 0.625000 Mg\n0.666950 0.333899 0.125000 Mg\n0.666018 0.332036 0.625000 Mg\n0.666950 0.833050 0.125000 Mg\n0.666018 0.833982 0.625000 Mg\n0.326417 0.173583 0.378343 Mg\n0.326417 0.173583 0.871657 Mg\n0.326417 0.652835 0.378343 Mg\n0.326417 0.652835 0.871657 Mg\n0.847165 0.173583 0.378343 Mg\n0.847165 0.173583 0.871657 Mg\n0.833333 0.666667 0.377171 Mg\n0.833333 0.666667 0.872829 Mg\n0.166667 0.333333 0.125000 Si\n0.166667 0.333333 0.625000 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Si",
"W"
],
"chemical_system": "Mg-Si-W",
"density": 2.762769740289288,
"density_atomic": 0.04820839943604147,
"volume": 331.8923711878746,
"volume_molar": 12.491891102897181,
"formula_full": "Mg14 Si1 W1",
"formula_reduced": "Mg14SiW",
"formula_anonymous": "ABC14",
"energy": -38.42673495,
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"spacegroup": 187
},
{
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