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"results": [
{
"id": "mp-818655",
"created_at": "2022-09-04T14:42:12.029413Z",
"structure_string": "Fe8 Te16 O48\n1.0\n-5.942297 -5.942297 7.453653\n-5.942297 5.942297 -7.453653\n5.942297 -5.942297 -7.453653\nFe Te O\n8 16 48\ndirect\n0.750000 0.979396 0.729396 Fe\n0.750000 0.479396 0.229396 Fe\n0.250000 0.229396 0.479396 Fe\n0.250000 0.729396 0.979396 Fe\n0.250000 0.020604 0.270604 Fe\n0.250000 0.520604 0.770604 Fe\n0.750000 0.770604 0.520604 Fe\n0.750000 0.270604 0.020604 Fe\n0.356741 0.764941 0.315645 Te\n0.550704 0.458903 0.815645 Te\n0.856741 0.815645 0.264941 Te\n0.449296 0.908200 0.764941 Te\n0.643259 0.235059 0.684355 Te\n0.449296 0.541097 0.184355 Te\n0.143259 0.184355 0.735059 Te\n0.550704 0.091800 0.235059 Te\n0.949296 0.264941 0.408200 Te\n0.143259 0.958903 0.908200 Te\n0.050704 0.315645 0.958903 Te\n0.643259 0.408200 0.458903 Te\n0.050704 0.735059 0.591800 Te\n0.856741 0.041097 0.091800 Te\n0.949296 0.684355 0.041097 Te\n0.356741 0.591800 0.541097 Te\n0.880566 0.440283 0.190283 O\n0.750000 0.809717 0.690283 O\n0.380566 0.690283 0.940283 O\n0.250000 0.059717 0.440283 O\n0.119434 0.559717 0.809717 O\n0.250000 0.190283 0.309717 O\n0.619434 0.309717 0.059717 O\n0.750000 0.940283 0.559717 O\n0.231971 0.615986 0.365986 O\n0.750000 0.634014 0.865986 O\n0.731971 0.865986 0.115986 O\n0.250000 0.884014 0.615986 O\n0.768029 0.384014 0.634014 O\n0.250000 0.365986 0.134014 O\n0.268029 0.134014 0.884014 O\n0.750000 0.115986 0.384014 O\n0.241529 0.626039 0.123369 O\n0.497330 0.381840 0.623369 O\n0.741529 0.623369 0.126039 O\n0.502670 0.884510 0.626039 O\n0.758471 0.373961 0.876631 O\n0.502670 0.618160 0.376631 O\n0.258471 0.376631 0.873961 O\n0.497330 0.115490 0.373961 O\n0.002670 0.126039 0.384510 O\n0.258471 0.881840 0.884510 O\n0.997330 0.123369 0.881840 O\n0.758471 0.384510 0.381840 O\n0.997330 0.873961 0.615490 O\n0.741529 0.118160 0.115490 O\n0.002670 0.876631 0.118160 O\n0.241529 0.615490 0.618160 O\n0.435322 0.884969 0.171883 O\n0.286913 0.236560 0.671883 O\n0.935322 0.671883 0.384969 O\n0.713087 0.949647 0.884969 O\n0.564678 0.115031 0.828117 O\n0.713087 0.763440 0.328117 O\n0.064678 0.328117 0.615031 O\n0.286913 0.050353 0.115031 O\n0.213087 0.384969 0.449647 O\n0.064678 0.736560 0.949647 O\n0.786913 0.171883 0.736560 O\n0.564678 0.449647 0.236560 O\n0.786913 0.615031 0.550353 O\n0.935322 0.263440 0.050353 O\n0.213087 0.828117 0.263440 O\n0.435322 0.550353 0.763440 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Fe",
"Te",
"O"
],
"chemical_system": "Fe-O-Te",
"density": 5.1361748180379125,
"density_atomic": 0.06839031842852505,
"volume": 1052.7805931368405,
"volume_molar": 8.805545723981032,
"formula_full": "Fe8 Te16 O48",
"formula_reduced": "Fe(TeO3)2",
"formula_anonymous": "AB2C6",
"energy": -456.07651027,
"energy_per_atom": -6.334395975972223,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -405.05251027,
"band_gap": 1.851,
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"updated_at": "2021-11-28T01:35:39.151000Z",
"spacegroup": 142
},
{
"id": "mp-1021330",
"created_at": "2022-09-04T14:42:12.039387Z",
"structure_string": "Rb4 Ge2 S12 O42\n1.0\n4.952361 -8.577740 0.000000\n4.952361 8.577740 0.000000\n0.000000 0.000000 11.406481\nRb Ge S O\n4 2 12 42\ndirect\n0.666667 0.333333 0.560601 Rb\n0.333333 0.666667 0.439399 Rb\n0.333333 0.666667 0.877893 Rb\n0.666667 0.333333 0.122107 Rb\n0.000000 0.000000 0.757470 Ge\n0.000000 0.000000 0.242530 Ge\n0.081889 0.334281 0.660303 S\n0.252392 0.918111 0.660303 S\n0.665719 0.747608 0.660303 S\n0.918111 0.665719 0.339697 S\n0.747608 0.081889 0.339697 S\n0.334281 0.252392 0.339697 S\n0.804451 0.655958 0.845979 S\n0.851507 0.195549 0.845979 S\n0.344042 0.148493 0.845979 S\n0.195549 0.344042 0.154021 S\n0.148493 0.804451 0.154021 S\n0.655958 0.851507 0.154021 S\n0.659945 0.678378 0.794834 O\n0.018432 0.340055 0.794834 O\n0.321622 0.981568 0.794834 O\n0.340055 0.321622 0.205166 O\n0.981568 0.659945 0.205166 O\n0.678378 0.018432 0.205166 O\n0.937018 0.825071 0.858919 O\n0.888054 0.062982 0.858919 O\n0.174929 0.111946 0.858919 O\n0.062982 0.174929 0.141081 O\n0.111946 0.937018 0.141081 O\n0.825071 0.888054 0.141081 O\n0.061157 0.171642 0.652782 O\n0.110484 0.938843 0.652782 O\n0.828358 0.889516 0.652782 O\n0.938843 0.828358 0.347218 O\n0.889516 0.061157 0.347218 O\n0.171642 0.110484 0.347218 O\n0.839105 0.571153 0.760881 O\n0.732048 0.160895 0.760881 O\n0.428847 0.267952 0.760881 O\n0.160895 0.428847 0.239119 O\n0.267952 0.839105 0.239119 O\n0.571153 0.732048 0.239119 O\n0.749642 0.591365 0.960044 O\n0.841723 0.250358 0.960044 O\n0.408635 0.158277 0.960044 O\n0.250358 0.408635 0.039956 O\n0.158277 0.749642 0.039956 O\n0.591365 0.841723 0.039956 O\n0.242936 0.453039 0.668361 O\n0.210102 0.757064 0.668361 O\n0.546961 0.789898 0.668361 O\n0.757064 0.546961 0.331639 O\n0.789898 0.242936 0.331639 O\n0.453039 0.210102 0.331639 O\n0.984846 0.351979 0.575793 O\n0.367133 0.015154 0.575793 O\n0.648021 0.632867 0.575793 O\n0.015154 0.648021 0.424207 O\n0.632867 0.984846 0.424207 O\n0.351979 0.367133 0.424207 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Rb",
"Ge",
"S",
"O"
],
"chemical_system": "Ge-O-Rb-S",
"density": 2.645471592277067,
"density_atomic": 0.06191336380885641,
"volume": 969.0961096094941,
"volume_molar": 9.726721970061272,
"formula_full": "Rb4 Ge2 S12 O42",
"formula_reduced": "Rb2Ge(S2O7)3",
"formula_anonymous": "AB2C6D21",
"energy": -383.78517083,
"energy_per_atom": -6.396419513833334,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 3.8101,
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"total_magnetization": 0.000505,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.989000Z",
"spacegroup": 147
},
{
"id": "mp-30953",
"created_at": "2022-09-04T14:42:12.041900Z",
"structure_string": "Ga4 Br12\n1.0\n6.236906 0.000000 0.000000\n0.000000 9.518657 0.000000\n0.000000 3.716984 11.202491\nGa Br\n4 12\ndirect\n0.003663 0.190739 0.953769 Ga\n0.503663 0.809261 0.546231 Ga\n0.996337 0.809261 0.046231 Ga\n0.496337 0.190739 0.453769 Ga\n0.782102 0.319284 0.801752 Br\n0.282102 0.680716 0.698248 Br\n0.217898 0.680716 0.198248 Br\n0.717898 0.319284 0.301752 Br\n0.230943 0.309279 0.046032 Br\n0.730943 0.690721 0.453968 Br\n0.769057 0.690721 0.953968 Br\n0.269057 0.309279 0.546032 Br\n0.795260 0.999757 0.108475 Br\n0.295260 0.000243 0.391525 Br\n0.204740 0.000243 0.891525 Br\n0.704740 0.999757 0.608475 Br\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ga",
"Br"
],
"chemical_system": "Br-Ga",
"density": 3.0904309456897403,
"density_atomic": 0.024058054415867756,
"volume": 665.057935418378,
"volume_molar": 25.03170312902789,
"formula_full": "Ga4 Br12",
"formula_reduced": "GaBr3",
"formula_anonymous": "AB3",
"energy": -51.5563938,
"energy_per_atom": -3.2222746125,
"energy_above_hull": null,
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"energy_uncorrected": -45.1483938,
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"updated_at": "2021-11-28T01:35:37.833000Z",
"spacegroup": 14
},
{
"id": "mp-862761",
"created_at": "2022-09-04T14:42:12.049883Z",
"structure_string": "Pr1 Bi1 Au2\n1.0\n0.000000 3.676030 3.676031\n3.676030 0.000000 3.676031\n3.676031 3.676030 0.000000\nPr Bi Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Bi\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
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"elements": [
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"Bi",
"Au"
],
"chemical_system": "Au-Bi-Pr",
"density": 12.432267005639025,
"density_atomic": 0.040261752747884884,
"volume": 99.34987244712381,
"volume_molar": 14.957472909115634,
"formula_full": "Pr1 Bi1 Au2",
"formula_reduced": "PrBiAu2",
"formula_anonymous": "ABC2",
"energy": -17.67181002,
"energy_per_atom": -4.417952505,
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"formation_energy": null,
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"energy_uncorrected": -17.67181002,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:46.273000Z",
"spacegroup": 225
},
{
"id": "mp-1407905",
"created_at": "2022-09-04T14:42:12.053763Z",
"structure_string": "Li6 Ti3 O9\n1.0\n-5.038232 0.000000 0.000000\n2.396997 4.487008 0.000000\n-0.059165 -2.810849 -7.085827\nLi Ti O\n6 3 9\ndirect\n0.668566 0.845909 0.997435 Li\n0.107914 0.729506 0.332060 Li\n0.892086 0.270494 0.667940 Li\n0.331434 0.154091 0.002565 Li\n0.782732 0.052943 0.334443 Li\n0.217268 0.947057 0.665557 Li\n0.538037 0.613333 0.666615 Ti\n0.000000 0.500000 0.000000 Ti\n0.461963 0.386667 0.333385 Ti\n0.635241 0.261882 0.840486 O\n0.364759 0.738119 0.159514 O\n0.729340 0.443814 0.172851 O\n0.079126 0.146385 0.169597 O\n0.790352 0.648369 0.491815 O\n0.500000 0.000000 0.500000 O\n0.209648 0.351631 0.508185 O\n0.920874 0.853615 0.830403 O\n0.270660 0.556186 0.827149 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.4130154192688678,
"density_atomic": 0.11236911344247749,
"volume": 160.1863665963185,
"volume_molar": 5.359249152644401,
"formula_full": "Li6 Ti3 O9",
"formula_reduced": "Li2TiO3",
"formula_anonymous": "AB2C3",
"energy": -118.33542561,
"energy_per_atom": -6.5741903116666665,
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"updated_at": "2021-11-28T01:35:37.864000Z",
"spacegroup": 2
},
{
"id": "mp-1184046",
"created_at": "2022-09-04T14:42:12.053669Z",
"structure_string": "Cu2 Cl2\n1.0\n1.913983 -3.315116 0.000000\n1.913983 3.315116 0.000000\n0.000000 0.000000 6.285642\nCu Cl\n2 2\ndirect\n0.666667 0.333333 0.874163 Cu\n0.333333 0.666667 0.374163 Cu\n0.666667 0.333333 0.500837 Cl\n0.333333 0.666667 0.000837 Cl\n",
"nsites": 4,
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"elements": [
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"Cl"
],
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"density": 4.1218620959471854,
"density_atomic": 0.0501468373290249,
"volume": 79.76574821169844,
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"formula_full": "Cu2 Cl2",
"formula_reduced": "CuCl",
"formula_anonymous": "AB",
"energy": -14.6328782,
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"updated_at": "2021-11-28T01:35:47.860000Z",
"spacegroup": 186
},
{
"id": "mp-1215063",
"created_at": "2022-09-04T14:41:13.942626Z",
"structure_string": "Ba12 Gd4 Fe8 O30\n1.0\n0.000000 -6.083492 0.000000\n-8.241722 0.000000 0.152703\n0.044793 0.000000 -18.355953\nBa Gd Fe O\n12 4 8 30\ndirect\n0.754677 0.497251 0.425214 Ba\n0.245323 0.502749 0.574786 Ba\n0.754677 0.502749 0.074786 Ba\n0.245323 0.497251 0.925214 Ba\n0.745089 0.973253 0.414104 Ba\n0.254911 0.026747 0.585896 Ba\n0.745089 0.026747 0.085896 Ba\n0.254911 0.973253 0.914104 Ba\n0.724203 0.000000 0.750000 Ba\n0.275797 0.000000 0.250000 Ba\n0.661482 0.500000 0.750000 Ba\n0.338518 0.500000 0.250000 Ba\n0.746252 0.752122 0.588218 Gd\n0.253748 0.247878 0.411782 Gd\n0.746252 0.247878 0.911782 Gd\n0.253748 0.752122 0.088218 Gd\n0.749633 0.752756 0.935565 Fe\n0.250367 0.247244 0.064435 Fe\n0.749633 0.247244 0.564435 Fe\n0.250367 0.752756 0.435565 Fe\n0.776606 0.770308 0.235433 Fe\n0.223394 0.229692 0.764567 Fe\n0.776606 0.229692 0.264567 Fe\n0.223394 0.770308 0.735433 Fe\n0.202809 0.000000 0.750000 O\n0.797191 0.000000 0.250000 O\n0.505927 0.764363 0.493432 O\n0.494073 0.235637 0.506568 O\n0.505927 0.235637 0.006568 O\n0.494073 0.764363 0.993432 O\n0.760879 0.962241 0.897033 O\n0.239121 0.037759 0.102967 O\n0.760879 0.037759 0.602967 O\n0.239121 0.962241 0.397033 O\n0.006109 0.765935 0.498549 O\n0.993891 0.234065 0.501451 O\n0.006109 0.234065 0.001451 O\n0.993891 0.765935 0.998549 O\n0.336965 0.693358 0.821546 O\n0.663035 0.306642 0.178454 O\n0.336965 0.306642 0.678454 O\n0.663035 0.693358 0.321546 O\n0.443916 0.744112 0.661929 O\n0.556084 0.255888 0.338071 O\n0.443916 0.255888 0.838071 O\n0.556084 0.744112 0.161929 O\n0.941234 0.723363 0.695243 O\n0.058766 0.276637 0.304757 O\n0.941234 0.276637 0.804757 O\n0.058766 0.723363 0.195243 O\n0.757932 0.527404 0.918770 O\n0.242068 0.472596 0.081230 O\n0.757932 0.472596 0.581230 O\n0.242068 0.527404 0.418770 O\n",
"nsites": 54,
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"elements": [
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"O"
],
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"density": 5.780536212191125,
"density_atomic": 0.058676683165679505,
"volume": 920.2974177583552,
"volume_molar": 10.26326035334322,
"formula_full": "Ba12 Gd4 Fe8 O30",
"formula_reduced": "Ba6Gd2Fe4O15",
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"energy": -441.5727964,
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"updated_at": "2021-11-28T01:35:16.892000Z",
"spacegroup": 13
},
{
"id": "mp-1399494",
"created_at": "2022-09-04T14:41:13.960894Z",
"structure_string": "Li1 Mn3 O5 F1\n1.0\n4.953287 0.000000 0.000000\n-2.327065 4.529627 0.000000\n-0.010079 -2.751623 4.627023\nLi Mn O F\n1 3 5 1\ndirect\n0.100497 0.849341 0.397625 Li\n0.874640 0.166063 0.565873 Mn\n0.341543 0.654137 0.018214 Mn\n0.666857 0.355636 0.960799 Mn\n0.586812 0.060721 0.784686 O\n0.710555 0.521626 0.246099 O\n0.049621 0.270165 0.241832 O\n0.967289 0.770479 0.759208 O\n0.275715 0.451917 0.772189 O\n0.426473 0.899914 0.253477 F\n",
"nsites": 10,
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"elements": [
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"F"
],
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"volume": 103.81439834506033,
"volume_molar": 6.251849197486644,
"formula_full": "Li1 Mn3 O5 F1",
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"formula_anonymous": "ABC3D5",
"energy": -19.7901187,
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"spacegroup": 1
},
{
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{
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{
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{
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}