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{
"id": "mp-757849",
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},
{
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"structure_string": "V2 Cr2 Sb2 O12\n1.0\n4.617300 -0.000101 0.000019\n-0.000101 4.617329 -0.000129\n0.000039 -0.000259 9.239509\nV Cr Sb O\n2 2 2 12\ndirect\n0.500000 0.499993 0.500339 V\n0.999997 0.999999 0.000426 V\n0.000007 0.999997 0.667611 Cr\n0.500014 0.500013 0.167488 Cr\n0.499996 0.499991 0.833577 Sb\n0.000003 0.999989 0.333415 Sb\n0.192911 0.807104 0.163981 O\n0.807095 0.192912 0.163983 O\n0.307186 0.307201 0.663967 O\n0.692796 0.692816 0.663969 O\n0.200792 0.799207 0.499282 O\n0.799200 0.200795 0.499266 O\n0.299262 0.299252 0.999316 O\n0.700739 0.700751 0.999302 O\n0.192991 0.807004 0.836030 O\n0.807000 0.192984 0.836034 O\n0.306985 0.306972 0.336004 O\n0.693027 0.693019 0.336008 O\n",
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"formula_full": "V2 Cr2 Sb2 O12",
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},
{
"id": "mp-1211902",
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"structure_string": "La2 Ga8 Fe18 C2\n1.0\n-4.173843 4.173843 5.801053\n4.173843 -4.173843 5.801053\n4.173843 4.173843 -5.801053\nLa Ga Fe C\n2 8 18 2\ndirect\n0.750000 0.750000 0.000000 La\n0.250000 0.250000 0.000000 La\n0.305470 0.805470 0.866257 Ga\n0.694530 0.194530 0.133743 Ga\n0.939212 0.439212 0.133743 Ga\n0.805470 0.939212 0.500000 Ga\n0.560788 0.694530 0.500000 Ga\n0.060788 0.560788 0.866257 Ga\n0.194530 0.060788 0.500000 Ga\n0.439212 0.305470 0.500000 Ga\n0.711879 0.564814 0.276694 Fe\n0.288121 0.435186 0.723306 Fe\n0.564814 0.288121 0.852935 Fe\n0.211879 0.935186 0.147065 Fe\n0.435186 0.711879 0.147065 Fe\n0.788121 0.064814 0.852935 Fe\n0.064814 0.211879 0.276694 Fe\n0.935186 0.788121 0.723306 Fe\n0.782518 0.282518 0.716556 Fe\n0.217482 0.717482 0.283444 Fe\n0.565961 0.065961 0.283444 Fe\n0.282518 0.565961 0.500000 Fe\n0.934039 0.217482 0.500000 Fe\n0.434039 0.934039 0.716556 Fe\n0.717482 0.434039 0.500000 Fe\n0.065961 0.782518 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.000000 C\n",
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"elements": [
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"C"
],
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"density_atomic": 0.07421338007892594,
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"formula_full": "La2 Ga8 Fe18 C2",
"formula_reduced": "LaGa4Fe9C",
"formula_anonymous": "ABC4D9",
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},
{
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"created_at": "2022-09-04T14:39:16.707101Z",
"structure_string": "Cr4 Fe2 Se2 S6\n1.0\n-3.586308 3.596117 5.056055\n3.586308 -3.596117 5.056055\n3.586308 3.596117 -5.056055\nCr Fe Se S\n4 2 2 6\ndirect\n0.243919 0.494915 0.749004 Cr\n0.745911 0.494915 0.250996 Cr\n0.749529 0.490889 0.741359 Cr\n0.749529 0.008170 0.258641 Cr\n0.391264 0.891264 0.500000 Fe\n0.121045 0.121045 0.000000 Fe\n0.982232 0.744014 0.238218 Se\n0.505797 0.744014 0.761782 Se\n0.510654 0.739144 0.228490 S\n0.510654 0.282164 0.771510 S\n0.520143 0.256093 0.264050 S\n0.992044 0.256093 0.735950 S\n0.988639 0.258746 0.270107 S\n0.988639 0.718532 0.729893 S\n",
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"elements": [
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],
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"density": 4.265408294299947,
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"volume": 260.8273800422086,
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"formula_full": "Cr4 Fe2 Se2 S6",
"formula_reduced": "Cr2FeSeS3",
"formula_anonymous": "ABC2D3",
"energy": -98.75948497,
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},
{
"id": "mp-753524",
"created_at": "2022-09-04T14:39:16.712402Z",
"structure_string": "La2 Bi7 O14\n1.0\n6.939945 0.000000 0.000000\n-3.382901 6.069334 0.000000\n-1.060433 -2.073315 10.412092\nLa Bi O\n2 7 14\ndirect\n0.995124 0.993260 0.985115 La\n0.665640 0.335243 0.005420 La\n0.772502 0.750968 0.302739 Bi\n0.323628 0.654697 0.978118 Bi\n0.546126 0.873155 0.691897 Bi\n0.074207 0.433641 0.296416 Bi\n0.223992 0.246435 0.688929 Bi\n0.923829 0.565698 0.691590 Bi\n0.453066 0.127859 0.302202 Bi\n0.716291 0.728289 0.096802 O\n0.380672 0.404586 0.331351 O\n0.637982 0.982238 0.902054 O\n0.633360 0.615759 0.690041 O\n0.118457 0.805391 0.326367 O\n0.043350 0.352946 0.091700 O\n0.260351 0.590717 0.768100 O\n0.312865 0.300056 0.901548 O\n0.175628 0.909391 0.695306 O\n0.736894 0.408480 0.230680 O\n0.833226 0.112013 0.331146 O\n0.953114 0.619477 0.902075 O\n0.884241 0.167994 0.693364 O\n0.335456 0.021708 0.097040 O\n",
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"elements": [
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],
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"density": 7.438795468550313,
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"volume": 438.566104372373,
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"formula_full": "La2 Bi7 O14",
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"energy": -153.03888945,
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"spacegroup": 1
},
{
"id": "mp-1025126",
"created_at": "2022-09-04T14:39:16.717799Z",
"structure_string": "Mg2 Si4\n1.0\n-2.012313 3.230962 3.923021\n2.012313 -3.230962 3.923021\n2.012313 3.230962 -3.923021\nMg Si\n2 4\ndirect\n0.828982 0.578982 0.250000 Mg\n0.171018 0.421018 0.750000 Mg\n0.210900 0.149810 0.061090 Si\n0.789100 0.850190 0.938910 Si\n0.588721 0.149810 0.438910 Si\n0.411279 0.850190 0.561090 Si\n",
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"formula_full": "Mg2 Si4",
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{
"id": "mp-1206371",
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"structure_string": "Nb2 H2\n1.0\n1.823536 -2.411588 0.000000\n1.823536 2.411588 0.000000\n0.000000 0.000000 4.826136\nNb H\n2 2\ndirect\n0.750000 0.250000 0.268144 Nb\n0.250000 0.750000 0.731856 Nb\n0.250000 0.250000 0.000000 H\n0.750000 0.750000 0.000000 H\n",
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"density": 7.347911280590665,
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"volume": 42.447000601411105,
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},
{
"id": "mp-1210174",
"created_at": "2022-09-04T14:39:16.730030Z",
"structure_string": "Nb8 Co8 Si12\n1.0\n-6.100971 6.100971 2.526580\n6.100971 -6.100971 2.526580\n6.100971 6.100971 -2.526580\nNb Co Si\n8 8 12\ndirect\n0.135260 0.135260 0.270520 Nb\n0.864740 0.864740 0.729480 Nb\n0.864740 0.135260 0.000000 Nb\n0.135260 0.864740 0.000000 Nb\n0.305435 0.500000 0.805435 Nb\n0.694565 0.500000 0.194565 Nb\n0.500000 0.305435 0.805435 Nb\n0.500000 0.694565 0.194565 Nb\n0.387628 0.887628 0.775255 Co\n0.612372 0.112372 0.224745 Co\n0.112372 0.612372 0.224745 Co\n0.612372 0.387628 0.500000 Co\n0.887628 0.387628 0.775255 Co\n0.387628 0.612372 0.500000 Co\n0.887628 0.112372 0.500000 Co\n0.112372 0.887628 0.500000 Co\n0.255826 0.255826 0.000000 Si\n0.744174 0.744174 0.000000 Si\n0.286422 0.286422 0.572843 Si\n0.713578 0.713578 0.427157 Si\n0.713578 0.286422 0.000000 Si\n0.286422 0.713578 0.000000 Si\n0.291812 0.000000 0.291812 Si\n0.708188 0.000000 0.708188 Si\n0.000000 0.291812 0.291812 Si\n0.000000 0.708188 0.708188 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.500000 Si\n",
"nsites": 28,
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"elements": [
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"Co",
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],
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"density": 6.849798779834475,
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"volume": 376.1758982166369,
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"formula_full": "Nb8 Co8 Si12",
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"formula_anonymous": "A2B2C3",
"energy": -217.65067334,
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"spacegroup": 139
},
{
"id": "mp-1178130",
"created_at": "2022-09-04T14:39:16.752777Z",
"structure_string": "Li8 Cr4 Co12 O32\n1.0\n8.148067 0.010615 -0.015203\n0.010602 8.166438 0.020049\n-0.015161 0.019964 8.148644\nLi Cr Co O\n8 4 12 32\ndirect\n0.000255 0.001104 0.999180 Li\n0.246708 0.249911 0.251725 Li\n0.249904 0.750810 0.749197 Li\n0.500276 0.999207 0.500854 Li\n0.501902 0.498499 0.996466 Li\n0.749209 0.251199 0.751585 Li\n0.751411 0.749437 0.253181 Li\n0.999988 0.499340 0.498299 Li\n0.123855 0.876832 0.374808 Cr\n0.372049 0.126249 0.874371 Cr\n0.625115 0.625396 0.624122 Cr\n0.873641 0.375628 0.125750 Cr\n0.120399 0.127590 0.624312 Co\n0.125821 0.379886 0.871420 Co\n0.130441 0.624610 0.121294 Co\n0.371337 0.375580 0.620416 Co\n0.376444 0.619997 0.369058 Co\n0.379773 0.870136 0.125805 Co\n0.621243 0.371902 0.374139 Co\n0.624398 0.121794 0.129906 Co\n0.629294 0.874256 0.879200 Co\n0.869527 0.124477 0.380107 Co\n0.876022 0.879609 0.629005 Co\n0.879664 0.629581 0.875922 Co\n0.104255 0.118548 0.390261 O\n0.107399 0.892286 0.619238 O\n0.112945 0.615645 0.888540 O\n0.140311 0.142581 0.863477 O\n0.117949 0.394761 0.108071 O\n0.140270 0.364042 0.637097 O\n0.141197 0.628421 0.349513 O\n0.149211 0.856026 0.125450 O\n0.360206 0.141312 0.636842 O\n0.362612 0.362945 0.855270 O\n0.365108 0.636666 0.134618 O\n0.378125 0.605506 0.605666 O\n0.371907 0.854369 0.353752 O\n0.388918 0.385521 0.386094 O\n0.390613 0.108087 0.115906 O\n0.390272 0.888344 0.892364 O\n0.604237 0.379623 0.606186 O\n0.611789 0.604258 0.380377 O\n0.611131 0.888067 0.115939 O\n0.627194 0.353880 0.143170 O\n0.611467 0.110678 0.896037 O\n0.633058 0.137779 0.360547 O\n0.643165 0.870932 0.645183 O\n0.647164 0.640256 0.869792 O\n0.850672 0.360259 0.372448 O\n0.854575 0.129531 0.141652 O\n0.862872 0.861548 0.863893 O\n0.880641 0.890271 0.397023 O\n0.871884 0.645792 0.643806 O\n0.885014 0.110536 0.614794 O\n0.890531 0.398192 0.879994 O\n0.894630 0.620444 0.107017 O\n",
"nsites": 56,
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"elements": [
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"Co",
"O"
],
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"density": 4.5407977777675,
"density_atomic": 0.10328096360705062,
"volume": 542.2102781017923,
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"formula_full": "Li8 Cr4 Co12 O32",
"formula_reduced": "Li2CrCo3O8",
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"energy": -392.65243693,
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},
{
"id": "mp-1094609",
"created_at": "2022-09-04T14:39:16.754671Z",
"structure_string": "Li1 Mg5\n1.0\n1.616613 5.720334 0.000000\n-1.616613 5.720334 0.000000\n0.000000 1.874654 7.204322\nLi Mg\n1 5\ndirect\n0.611037 0.611037 0.277804 Li\n0.000337 0.000337 0.003911 Mg\n0.332222 0.332222 0.333190 Mg\n0.945942 0.945942 0.607476 Mg\n0.666268 0.666268 0.665380 Mg\n0.277527 0.277527 0.945572 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Li",
"Mg"
],
"chemical_system": "Li-Mg",
"density": 1.6009830503409779,
"density_atomic": 0.045029869164725504,
"volume": 133.2448908090576,
"volume_molar": 13.373658133382921,
"formula_full": "Li1 Mg5",
"formula_reduced": "LiMg5",
"formula_anonymous": "AB5",
"energy": -9.97583546,
"energy_per_atom": -1.6626392433333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.97583546,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.045776,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.291000Z",
"spacegroup": 8
},
{
"id": "mp-1232135",
"created_at": "2022-09-04T14:39:16.767214Z",
"structure_string": "Tm8 Mg4 Se16\n1.0\n8.065022 0.000000 0.000000\n0.000000 7.724805 0.000000\n0.000000 0.000000 11.945413\nTm Mg Se\n8 4 16\ndirect\n0.059638 0.750000 0.309670 Tm\n0.940362 0.250000 0.690330 Tm\n0.440362 0.250000 0.809670 Tm\n0.559638 0.750000 0.190330 Tm\n0.050821 0.250000 0.016512 Tm\n0.949179 0.750000 0.983488 Tm\n0.449179 0.750000 0.516512 Tm\n0.550821 0.250000 0.483488 Tm\n0.171896 0.250000 0.400902 Mg\n0.828104 0.750000 0.599098 Mg\n0.328104 0.750000 0.900902 Mg\n0.671896 0.250000 0.099098 Mg\n0.120622 0.505204 0.840991 Se\n0.879378 0.494796 0.159009 Se\n0.379378 0.494796 0.340991 Se\n0.620622 0.505204 0.659009 Se\n0.620622 0.994796 0.659009 Se\n0.379378 0.005204 0.340991 Se\n0.879378 0.005204 0.159009 Se\n0.120622 0.994796 0.840991 Se\n0.879594 0.250000 0.460095 Se\n0.120406 0.750000 0.539905 Se\n0.620406 0.750000 0.960095 Se\n0.379594 0.250000 0.039905 Se\n0.237372 0.750000 0.113229 Se\n0.762628 0.250000 0.886771 Se\n0.262628 0.250000 0.613229 Se\n0.737372 0.750000 0.386771 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Mg",
"Se"
],
"chemical_system": "Mg-Se-Tm",
"density": 6.0513619140514425,
"density_atomic": 0.03762389728819838,
"volume": 744.2078577219288,
"volume_molar": 16.00615883535539,
"formula_full": "Tm8 Mg4 Se16",
"formula_reduced": "Tm2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -145.84920018,
"energy_per_atom": -5.208900006428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -138.29720018,
"band_gap": 1.2396000000000005,
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"is_magnetic": false,
"total_magnetization": 0.002634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.497000Z",
"spacegroup": 62
},
{
"id": "mp-982244",
"created_at": "2022-09-04T14:39:16.767433Z",
"structure_string": "Pa6 H2\n1.0\n3.455218 -5.984613 0.000000\n3.455218 5.984613 0.000000\n0.000000 0.000000 3.844944\nPa H\n6 2\ndirect\n0.189248 0.378495 0.250000 Pa\n0.621505 0.810752 0.250000 Pa\n0.189248 0.810752 0.250000 Pa\n0.810752 0.621505 0.750000 Pa\n0.378495 0.189248 0.750000 Pa\n0.810752 0.189248 0.750000 Pa\n0.333333 0.666667 0.750000 H\n0.666667 0.333333 0.250000 H\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pa",
"H"
],
"chemical_system": "H-Pa",
"density": 14.497040295753061,
"density_atomic": 0.050310478433339356,
"volume": 159.01260033930868,
"volume_molar": 11.969953273211758,
"formula_full": "Pa6 H2",
"formula_reduced": "Pa3H",
"formula_anonymous": "AB3",
"energy": -59.84803835,
"energy_per_atom": -7.48100479375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.49003835,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1508513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.131000Z",
"spacegroup": 194
}
]
}