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{
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"results": [
{
"id": "mp-1247385",
"created_at": "2022-09-04T14:43:13.368157Z",
"structure_string": "Co8 Sb4 N12\n1.0\n8.823583 -1.496452 0.048559\n-15.134839 7.841769 0.000000\n-0.146905 -0.283532 7.565407\nCo Sb N\n8 4 12\ndirect\n0.643587 0.084682 0.851935 Co\n0.356413 0.441095 0.648065 Co\n0.356413 0.915318 0.148065 Co\n0.643587 0.558905 0.351935 Co\n0.619237 0.984271 0.574841 Co\n0.380763 0.365034 0.925159 Co\n0.380763 0.015729 0.425159 Co\n0.619237 0.634966 0.074841 Co\n0.544590 0.342735 0.582870 Sb\n0.455410 0.798144 0.917130 Sb\n0.455410 0.657265 0.417130 Sb\n0.544590 0.201856 0.082870 Sb\n0.000000 0.637845 0.750000 N\n0.000000 0.362155 0.250000 N\n0.701238 0.136568 0.620531 N\n0.298762 0.435330 0.879469 N\n0.298762 0.863432 0.379469 N\n0.701238 0.564670 0.120531 N\n0.256594 0.953737 0.977717 N\n0.743406 0.697142 0.522283 N\n0.743406 0.046263 0.022283 N\n0.256594 0.302858 0.477717 N\n0.000000 0.102786 0.750000 N\n0.000000 0.897214 0.250000 N\n",
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{
"id": "mp-1113628",
"created_at": "2022-09-04T14:43:18.390772Z",
"structure_string": "Rb3 Ni1 F6\n1.0\n6.411150 0.000000 0.000000\n3.205575 5.552219 0.000000\n3.205575 1.850739 5.234682\nRb Ni F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ni\n0.209947 0.790053 0.209947 F\n0.790053 0.790053 0.209947 F\n0.790053 0.209947 0.790053 F\n0.790053 0.209947 0.209947 F\n0.209947 0.790053 0.790053 F\n0.209947 0.209947 0.790053 F\n",
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"volume": 186.33431022447309,
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"formula_full": "Rb3 Ni1 F6",
"formula_reduced": "Rb3NiF6",
"formula_anonymous": "AB3C6",
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"updated_at": "2021-11-28T01:36:11.145000Z",
"spacegroup": 225
},
{
"id": "mp-759543",
"created_at": "2022-09-04T14:43:18.394141Z",
"structure_string": "Fe4 O4 F4\n1.0\n4.749080 -0.000045 -0.000013\n-0.000036 4.758596 -3.074495\n-0.000053 4.746128 3.060417\nFe O F\n4 4 4\ndirect\n0.475340 0.997021 0.530934 Fe\n0.524661 0.502978 0.969066 Fe\n0.975352 0.002984 0.969062 Fe\n0.024648 0.497016 0.530937 Fe\n0.194701 0.157585 0.650557 O\n0.305299 0.657585 0.650565 O\n0.694700 0.842415 0.849435 O\n0.805299 0.342415 0.849443 O\n0.192754 0.647756 0.155654 F\n0.307251 0.147758 0.155652 F\n0.692749 0.352242 0.344348 F\n0.807246 0.852244 0.344345 F\n",
"nsites": 12,
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"elements": [
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"density": 4.357863126188729,
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"volume": 138.46054294503108,
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"formula_full": "Fe4 O4 F4",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -86.63676637,
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"spacegroup": 14
},
{
"id": "mp-1187474",
"created_at": "2022-09-04T14:43:18.423479Z",
"structure_string": "Ti3 Zn1\n1.0\n-1.982220 1.982220 4.150722\n1.982220 -1.982220 4.150722\n1.982220 1.982220 -4.150722\nTi Zn\n3 1\ndirect\n0.750000 0.250000 0.500000 Ti\n0.250000 0.750000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Zn\n",
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"density": 5.320210512909021,
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{
"id": "mp-1199995",
"created_at": "2022-09-04T14:43:13.365805Z",
"structure_string": "Cd4 C8 S8 I8 N16\n1.0\n0.000000 -6.106356 0.000000\n-11.049409 0.000000 0.534441\n0.560182 0.000000 -16.126494\nCd C S I N\n4 8 8 8 16\ndirect\n0.541413 0.756619 0.321987 Cd\n0.041413 0.243381 0.178013 Cd\n0.458587 0.243381 0.678013 Cd\n0.958587 0.756619 0.821987 Cd\n0.423046 0.869503 0.165076 C\n0.923046 0.130497 0.334924 C\n0.576954 0.130497 0.834924 C\n0.076954 0.869503 0.665076 C\n0.603330 0.740706 0.616764 C\n0.103330 0.259294 0.883236 C\n0.396670 0.259294 0.383236 C\n0.896670 0.740706 0.116764 C\n0.480104 0.977603 0.255303 S\n0.980104 0.022397 0.244697 S\n0.519896 0.022397 0.744697 S\n0.019896 0.977603 0.755303 S\n0.486151 0.832726 0.483489 S\n0.986151 0.167274 0.016511 S\n0.513849 0.167274 0.516511 S\n0.013849 0.832726 0.983489 S\n0.128095 0.707874 0.426844 I\n0.628095 0.292126 0.073156 I\n0.871905 0.292126 0.573156 I\n0.371905 0.707874 0.926844 I\n0.767359 0.542215 0.346678 I\n0.267359 0.457785 0.153322 I\n0.232641 0.457785 0.653322 I\n0.732641 0.542215 0.846678 I\n0.415345 0.759770 0.190107 N\n0.915345 0.240230 0.309893 N\n0.584655 0.240230 0.809893 N\n0.084655 0.759770 0.690107 N\n0.398921 0.913203 0.093121 N\n0.898921 0.086797 0.406879 N\n0.601079 0.086797 0.906879 N\n0.101079 0.913203 0.593121 N\n0.597435 0.735359 0.690115 N\n0.097435 0.264641 0.809885 N\n0.402565 0.264641 0.309885 N\n0.902565 0.735359 0.190115 N\n0.632563 0.743662 0.537313 N\n0.132563 0.256338 0.962687 N\n0.367437 0.256338 0.462687 N\n0.867437 0.743662 0.037313 N\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "C-Cd-I-N-S",
"density": 3.1209537989051412,
"density_atomic": 0.04050623185628075,
"volume": 1086.2526081447272,
"volume_molar": 14.867195698101522,
"formula_full": "Cd4 C8 S8 I8 N16",
"formula_reduced": "CdC2S2(IN2)2",
"formula_anonymous": "AB2C2D2E4",
"energy": -234.12042413999995,
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"updated_at": "2021-11-28T01:36:05.840000Z",
"spacegroup": 14
},
{
"id": "mp-1095252",
"created_at": "2022-09-04T14:43:13.475696Z",
"structure_string": "Sr2 Fe4 Se4 O2\n1.0\n-4.111316 -0.009309 0.000199\n0.002808 -0.005203 -6.706862\n-0.022458 -9.985357 -0.008297\nSr Fe Se O\n2 4 4 2\ndirect\n0.501461 0.998339 0.498806 Sr\n0.000149 0.001132 0.999985 Sr\n0.499265 0.373262 0.163675 Fe\n0.000819 0.629111 0.664997 Fe\n0.495164 0.369140 0.834937 Fe\n0.995216 0.627922 0.336833 Fe\n0.500703 0.747578 0.801745 Se\n0.500440 0.749130 0.200265 Se\n0.999046 0.251771 0.300063 Se\n0.002254 0.251951 0.698005 Se\n0.502529 0.218832 0.000206 O\n0.002956 0.781831 0.500482 O\n",
"nsites": 12,
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"elements": [
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"Se",
"O"
],
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"density": 4.501876897815005,
"density_atomic": 0.04358328101516609,
"volume": 275.33493854728937,
"volume_molar": 13.817547967314386,
"formula_full": "Sr2 Fe4 Se4 O2",
"formula_reduced": "SrFe2Se2O",
"formula_anonymous": "ABC2D2",
"energy": -77.96184878,
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"spacegroup": 59
},
{
"id": "mp-766202",
"created_at": "2022-09-04T14:43:13.462600Z",
"structure_string": "Li7 Ti3 Si2 O12\n1.0\n4.256409 2.457329 0.000000\n-4.256409 2.457329 0.000000\n0.000000 1.638553 9.802412\nLi Ti Si O\n7 3 2 12\ndirect\n0.752976 0.752976 0.758246 Li\n0.000000 0.000000 0.000000 Li\n0.919424 0.591740 0.241838 Li\n0.408260 0.080576 0.758162 Li\n0.247024 0.247024 0.241754 Li\n0.591740 0.919424 0.241838 Li\n0.080576 0.408260 0.758162 Li\n0.500000 0.500000 0.500000 Ti\n0.833736 0.166264 0.500000 Ti\n0.166264 0.833736 0.500000 Ti\n0.666678 0.333322 0.000000 Si\n0.333322 0.666678 0.000000 Si\n0.874726 0.874726 0.373680 O\n0.033935 0.660605 0.898160 O\n0.792252 0.458315 0.623276 O\n0.592682 0.592682 0.101832 O\n0.541685 0.207748 0.376724 O\n0.966065 0.339395 0.101840 O\n0.407318 0.407318 0.898168 O\n0.125274 0.125274 0.626320 O\n0.660605 0.033935 0.898160 O\n0.458315 0.792252 0.623276 O\n0.339395 0.966065 0.101840 O\n0.207748 0.541685 0.376724 O\n",
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"formula_full": "Li7 Ti3 Si2 O12",
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{
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"created_at": "2022-09-04T14:43:18.423676Z",
"structure_string": "Tb1 Fe10 Re2\n1.0\n0.000000 0.000000 4.693271\n-4.318265 4.232252 2.346635\n-4.318265 -4.232252 -2.346635\nTb Fe Re\n1 10 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.720698 0.779302 0.220698 Fe\n0.279302 0.220698 0.779302 Fe\n0.500000 0.770892 0.770892 Fe\n0.500000 0.229108 0.229108 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.641285 0.358715 0.641285 Fe\n0.358715 0.641285 0.358715 Fe\n0.000000 0.357156 0.357156 Re\n0.000000 0.642844 0.642844 Re\n",
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"volume": 171.54830720281316,
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"formula_full": "Tb1 Fe10 Re2",
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"formula_anonymous": "AB2C10",
"energy": -114.65227865999998,
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{
"id": "mp-676409",
"created_at": "2022-09-04T14:43:18.677145Z",
"structure_string": "Eu2 Pa2 O8\n1.0\n-2.736734 2.736734 5.428569\n2.736734 -2.736734 5.428569\n2.736734 2.736734 -5.428569\nEu Pa O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Eu\n0.250000 0.750000 0.500000 Eu\n0.000000 0.000000 0.000000 Pa\n0.750000 0.250000 0.500000 Pa\n0.375000 0.358060 0.483060 O\n0.875000 0.891940 0.516940 O\n0.108060 0.125000 0.483060 O\n0.641940 0.125000 0.016940 O\n0.875000 0.358060 0.983060 O\n0.641940 0.625000 0.516940 O\n0.108060 0.625000 0.983060 O\n0.375000 0.891940 0.016940 O\n",
"nsites": 12,
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"elements": [
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"density": 9.127958119825037,
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"volume": 162.63369495520416,
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"formula_full": "Eu2 Pa2 O8",
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{
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"created_at": "2022-09-04T14:43:18.681273Z",
"structure_string": "Li1 Lu2 Co1\n1.0\n0.000000 3.371448 3.371448\n3.371448 0.000000 3.371448\n3.371448 3.371448 0.000000\nLi Lu Co\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.500000 0.500000 0.500000 Co\n",
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"density": 9.008712955747116,
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"volume": 76.64421714862694,
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"formula_full": "Li1 Lu2 Co1",
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{
"id": "mp-1196000",
"created_at": "2022-09-04T14:43:18.692092Z",
"structure_string": "Ba12 Fe12 O32\n1.0\n0.000000 0.000000 -5.740886\n0.000000 -11.456253 0.000000\n-12.786630 5.728126 0.000000\nBa Fe O\n12 12 32\ndirect\n0.750000 0.373148 0.000000 Ba\n0.250000 0.626852 0.000000 Ba\n0.750000 0.875426 0.000000 Ba\n0.250000 0.124574 0.000000 Ba\n0.750000 0.714765 0.685063 Ba\n0.250000 0.970299 0.685063 Ba\n0.250000 0.285235 0.314937 Ba\n0.750000 0.029701 0.314937 Ba\n0.750000 0.212579 0.681361 Ba\n0.250000 0.468782 0.681361 Ba\n0.250000 0.787421 0.318639 Ba\n0.750000 0.531218 0.318639 Ba\n0.750000 0.393477 0.492170 Fe\n0.250000 0.098693 0.492170 Fe\n0.250000 0.606523 0.507830 Fe\n0.750000 0.901307 0.507830 Fe\n0.750000 0.201204 0.154311 Fe\n0.250000 0.953108 0.154311 Fe\n0.250000 0.798796 0.845689 Fe\n0.750000 0.046892 0.845689 Fe\n0.750000 0.698740 0.151487 Fe\n0.250000 0.452746 0.151487 Fe\n0.250000 0.301260 0.848513 Fe\n0.750000 0.547254 0.848513 Fe\n0.750000 0.130378 0.000000 O\n0.250000 0.869622 0.000000 O\n0.750000 0.625972 0.000000 O\n0.250000 0.374028 0.000000 O\n0.750000 0.400196 0.622813 O\n0.250000 0.222617 0.622813 O\n0.250000 0.599804 0.377187 O\n0.750000 0.777383 0.377187 O\n0.750000 0.927089 0.646485 O\n0.250000 0.719396 0.646485 O\n0.250000 0.072911 0.353515 O\n0.750000 0.280604 0.353515 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.415732 0.831465 O\n0.000000 0.415732 0.831465 O\n0.500000 0.584268 0.168535 O\n0.000000 0.584268 0.168535 O\n0.500000 0.917582 0.835164 O\n0.000000 0.917582 0.835164 O\n0.500000 0.082418 0.164836 O\n0.000000 0.082418 0.164836 O\n0.502380 0.834419 0.172189 O\n0.497620 0.337770 0.172189 O\n0.997620 0.834419 0.172189 O\n0.002380 0.337770 0.172189 O\n0.497620 0.165581 0.827811 O\n0.502380 0.662230 0.827811 O\n0.002380 0.165581 0.827811 O\n0.997620 0.662230 0.827811 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O",
"density": 5.58810799478148,
"density_atomic": 0.06659021385611841,
"volume": 840.9644113923301,
"volume_molar": 9.043582249205643,
"formula_full": "Ba12 Fe12 O32",
"formula_reduced": "Ba3Fe3O8",
"formula_anonymous": "A3B3C8",
"energy": -407.73753888,
"energy_per_atom": -7.28102748,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -358.68153888,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.1362422,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.196000Z",
"spacegroup": 63
},
{
"id": "mp-1029367",
"created_at": "2022-09-04T14:43:14.218812Z",
"structure_string": "Mn1 Co1 N2\n1.0\n4.978242 -1.510716 0.000000\n4.978242 1.510716 0.000000\n4.519794 0.000000 2.576162\nMn Co N\n1 1 2\ndirect\n0.814111 0.814111 0.814111 Mn\n0.308944 0.308944 0.308944 Co\n0.934038 0.934038 0.934038 N\n0.438403 0.438403 0.438403 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Co",
"N"
],
"chemical_system": "Co-Mn-N",
"density": 6.080264627648645,
"density_atomic": 0.10322811393369405,
"volume": 38.74913381222191,
"volume_molar": 5.833818453631895,
"formula_full": "Mn1 Co1 N2",
"formula_reduced": "MnCoN2",
"formula_anonymous": "ABC2",
"energy": -34.27124456,
"energy_per_atom": -8.56781114,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.54924456,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001528,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.534000Z",
"spacegroup": 160
}
]
}