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{
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"results": [
{
"id": "mp-1192993",
"created_at": "2022-09-04T14:45:27.214778Z",
"structure_string": "Be2 Cu2 O10 F8\n1.0\n4.966954 0.000000 0.000000\n-1.549816 6.334792 0.000000\n-0.027361 -0.830356 9.109295\nBe Cu O F\n2 2 10 8\ndirect\n0.583032 0.966161 0.257724 Be\n0.416968 0.033839 0.742276 Be\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.722854 0.365767 0.037879 O\n0.277146 0.634233 0.962121 O\n0.004930 0.252657 0.104185 O\n0.995070 0.747343 0.895815 O\n0.336030 0.483765 0.423103 O\n0.663970 0.516235 0.576897 O\n0.988663 0.269474 0.590610 O\n0.011337 0.730526 0.409390 O\n0.588347 0.417462 0.137882 O\n0.411653 0.582538 0.862118 O\n0.743639 0.853215 0.121889 F\n0.256361 0.146785 0.878111 F\n0.791958 0.191284 0.295305 F\n0.208042 0.808716 0.704695 F\n0.566117 0.827165 0.385230 F\n0.433883 0.172835 0.614770 F\n0.316417 0.982859 0.185137 F\n0.683583 0.017141 0.814863 F\n",
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"formula_full": "Be2 Cu2 O10 F8",
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"spacegroup": 2
},
{
"id": "mp-758914",
"created_at": "2022-09-04T14:45:27.221377Z",
"structure_string": "Rb4 Li4 V4 P4 O20\n1.0\n7.573289 0.000000 0.000000\n0.000000 8.404748 0.000000\n0.000000 0.000000 8.598196\nRb Li V P O\n4 4 4 4 20\ndirect\n0.384739 0.955157 0.766579 Rb\n0.115261 0.044843 0.266579 Rb\n0.615261 0.455157 0.733421 Rb\n0.884739 0.544843 0.233421 Rb\n0.176904 0.745414 0.048131 Li\n0.323096 0.254586 0.548131 Li\n0.823096 0.245414 0.451869 Li\n0.676904 0.754586 0.951869 Li\n0.904865 0.975367 0.871642 V\n0.595135 0.024633 0.371642 V\n0.095135 0.475367 0.628358 V\n0.404865 0.524633 0.128358 V\n0.863264 0.814653 0.599547 P\n0.636736 0.185347 0.099547 P\n0.136736 0.314653 0.900453 P\n0.363264 0.685347 0.400453 P\n0.935577 0.812744 0.010170 O\n0.724859 0.819098 0.734859 O\n0.415542 0.857312 0.439343 O\n0.798953 0.894395 0.447288 O\n0.019017 0.918068 0.667497 O\n0.480983 0.081932 0.167497 O\n0.701047 0.105605 0.947288 O\n0.084458 0.142688 0.939343 O\n0.775141 0.180902 0.234859 O\n0.564423 0.187256 0.510170 O\n0.064423 0.312744 0.489830 O\n0.275141 0.319098 0.765141 O\n0.584458 0.357312 0.060657 O\n0.201047 0.394395 0.052712 O\n0.980983 0.418068 0.832503 O\n0.519017 0.581932 0.332503 O\n0.298953 0.605605 0.552712 O\n0.915542 0.642688 0.560657 O\n0.224859 0.680902 0.265141 O\n0.435577 0.687256 0.989830 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"V",
"P",
"O"
],
"chemical_system": "Li-O-P-Rb-V",
"density": 3.086560896954943,
"density_atomic": 0.06577879803355899,
"volume": 547.2888084946998,
"volume_molar": 9.155139558688239,
"formula_full": "Rb4 Li4 V4 P4 O20",
"formula_reduced": "RbLiVPO5",
"formula_anonymous": "ABCDE5",
"energy": -258.95053848000003,
"energy_per_atom": -7.193070513333335,
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"updated_at": "2021-11-28T01:36:54.681000Z",
"spacegroup": 19
},
{
"id": "mp-17307",
"created_at": "2022-09-04T14:45:27.298596Z",
"structure_string": "K4 Hg6 Ge4 Se16\n1.0\n4.534179 -5.125284 0.000000\n4.534179 5.125284 0.000000\n0.000000 0.000000 20.467492\nK Hg Ge Se\n4 6 4 16\ndirect\n0.882387 0.472443 0.382119 K\n0.472443 0.882387 0.617881 K\n0.382387 0.972443 0.117881 K\n0.972443 0.382387 0.882119 K\n0.832520 0.924940 0.244676 Hg\n0.924940 0.832520 0.755324 Hg\n0.332520 0.424940 0.255324 Hg\n0.424940 0.332520 0.744676 Hg\n0.540026 0.540026 0.000000 Hg\n0.040026 0.040026 0.500000 Hg\n0.896148 0.474116 0.135566 Ge\n0.474116 0.896148 0.864434 Ge\n0.974116 0.396148 0.635566 Ge\n0.396148 0.974116 0.364434 Ge\n0.304151 0.771642 0.963102 Se\n0.771642 0.304151 0.036898 Se\n0.829802 0.244076 0.729659 Se\n0.244076 0.829802 0.270341 Se\n0.329802 0.744076 0.770341 Se\n0.744076 0.329801 0.229659 Se\n0.428305 0.238918 0.868250 Se\n0.238918 0.428305 0.131750 Se\n0.928305 0.738918 0.631750 Se\n0.738918 0.928305 0.368250 Se\n0.314724 0.350333 0.623412 Se\n0.350333 0.314724 0.376588 Se\n0.814724 0.850333 0.876588 Se\n0.850333 0.814724 0.123412 Se\n0.804151 0.271642 0.536898 Se\n0.271642 0.804151 0.463102 Se\n",
"nsites": 30,
"nelements": 4,
"elements": [
"K",
"Hg",
"Ge",
"Se"
],
"chemical_system": "Ge-Hg-K-Se",
"density": 5.0863418348522105,
"density_atomic": 0.031536248799570954,
"volume": 951.2862544516754,
"volume_molar": 19.09593242453722,
"formula_full": "K4 Hg6 Ge4 Se16",
"formula_reduced": "K2Hg3(GeSe4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -103.39463628,
"energy_per_atom": -3.446487876,
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"total_magnetization": 6.88e-05,
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"updated_at": "2021-11-28T01:36:58.752000Z",
"spacegroup": 41
},
{
"id": "mp-561112",
"created_at": "2022-09-04T14:45:27.614060Z",
"structure_string": "Zn8 Se4 Cl8 O12\n1.0\n10.444938 0.000000 0.000000\n0.000000 7.812740 0.000000\n0.000000 1.297838 7.796402\nZn Se Cl O\n8 4 8 12\ndirect\n0.010723 0.106172 0.226895 Zn\n0.278567 0.125344 0.916622 Zn\n0.510723 0.393828 0.773105 Zn\n0.778567 0.374656 0.083378 Zn\n0.989277 0.893828 0.773105 Zn\n0.721433 0.874656 0.083378 Zn\n0.221433 0.625344 0.916622 Zn\n0.489277 0.606172 0.226895 Zn\n0.967462 0.687413 0.183536 Se\n0.532538 0.187413 0.183536 Se\n0.467462 0.812587 0.816464 Se\n0.032538 0.312587 0.816464 Se\n0.281165 0.537941 0.219541 Cl\n0.218835 0.037941 0.219541 Cl\n0.403028 0.241834 0.604525 Cl\n0.903028 0.258166 0.395475 Cl\n0.718835 0.462059 0.780459 Cl\n0.596972 0.758166 0.395475 Cl\n0.781165 0.962059 0.780459 Cl\n0.096972 0.741834 0.604525 Cl\n0.046897 0.721425 0.985442 O\n0.682021 0.121396 0.122462 O\n0.091175 0.105558 0.807891 O\n0.953103 0.278575 0.014558 O\n0.408825 0.605558 0.807891 O\n0.546897 0.778575 0.014558 O\n0.453103 0.221425 0.985442 O\n0.317979 0.878604 0.877538 O\n0.591175 0.394442 0.192109 O\n0.182021 0.378604 0.877538 O\n0.908825 0.894442 0.192109 O\n0.817979 0.621396 0.122462 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Zn",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-O-Se-Zn",
"density": 3.431482684194108,
"density_atomic": 0.05029751351758235,
"volume": 636.2143526004294,
"volume_molar": 11.973038702787681,
"formula_full": "Zn8 Se4 Cl8 O12",
"formula_reduced": "Zn2SeCl2O3",
"formula_anonymous": "AB2C2D3",
"energy": -146.97295722,
"energy_per_atom": -4.592904913125,
"energy_above_hull": null,
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"band_gap": 3.9486,
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"updated_at": "2021-11-28T01:37:07.341000Z",
"spacegroup": 14
},
{
"id": "mp-1183995",
"created_at": "2022-09-04T14:45:27.765560Z",
"structure_string": "Ga1 Cu3\n1.0\n3.686444 0.000000 0.000000\n0.000000 3.686444 0.000000\n0.000000 0.000000 3.686444\nGa Cu\n1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n",
"nsites": 4,
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"elements": [
"Ga",
"Cu"
],
"chemical_system": "Cu-Ga",
"density": 8.629827312743574,
"density_atomic": 0.07984304074695378,
"volume": 50.09829238188941,
"volume_molar": 7.542474213984342,
"formula_full": "Ga1 Cu3",
"formula_reduced": "GaCu3",
"formula_anonymous": "AB3",
"energy": -15.70446045,
"energy_per_atom": -3.9261151125,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 6.93e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.426000Z",
"spacegroup": 221
},
{
"id": "mp-1209372",
"created_at": "2022-09-04T14:45:28.183278Z",
"structure_string": "Rb4 Er8 Cl28\n1.0\n6.948281 0.000000 0.000000\n0.000000 12.615343 0.000000\n0.000000 0.000000 13.264660\nRb Er Cl\n4 8 28\ndirect\n0.250000 0.804635 0.042248 Rb\n0.750000 0.195365 0.957752 Rb\n0.750000 0.304635 0.457752 Rb\n0.250000 0.695365 0.542248 Rb\n0.250000 0.459899 0.236565 Er\n0.750000 0.540101 0.763435 Er\n0.750000 0.959899 0.263435 Er\n0.250000 0.040101 0.736565 Er\n0.250000 0.157717 0.250001 Er\n0.750000 0.842283 0.749999 Er\n0.750000 0.657717 0.249999 Er\n0.250000 0.342283 0.750001 Er\n0.010915 0.306703 0.174892 Cl\n0.989085 0.693297 0.825108 Cl\n0.989085 0.806703 0.325108 Cl\n0.510915 0.693297 0.825108 Cl\n0.010915 0.193297 0.674892 Cl\n0.489085 0.306703 0.174892 Cl\n0.489085 0.193297 0.674892 Cl\n0.510915 0.806703 0.325108 Cl\n0.009648 0.577433 0.121318 Cl\n0.990352 0.422567 0.878682 Cl\n0.990352 0.077433 0.378682 Cl\n0.509648 0.422567 0.878682 Cl\n0.009648 0.922567 0.621318 Cl\n0.490352 0.577433 0.121318 Cl\n0.490352 0.922567 0.621318 Cl\n0.509648 0.077433 0.378682 Cl\n0.009933 0.039598 0.133028 Cl\n0.990067 0.960402 0.866972 Cl\n0.990067 0.539598 0.366972 Cl\n0.509933 0.960402 0.866972 Cl\n0.009933 0.460402 0.633028 Cl\n0.490067 0.039598 0.133028 Cl\n0.490067 0.460402 0.633028 Cl\n0.509933 0.539598 0.366972 Cl\n0.250000 0.311834 0.392356 Cl\n0.750000 0.688166 0.607644 Cl\n0.750000 0.811834 0.107644 Cl\n0.250000 0.188166 0.892356 Cl\n",
"nsites": 40,
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"elements": [
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"Er",
"Cl"
],
"chemical_system": "Cl-Er-Rb",
"density": 3.8169363868813964,
"density_atomic": 0.034402296289896474,
"volume": 1162.7130835376097,
"volume_molar": 17.505054631392813,
"formula_full": "Rb4 Er8 Cl28",
"formula_reduced": "RbEr2Cl7",
"formula_anonymous": "AB2C7",
"energy": -199.26336597,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:00.312000Z",
"spacegroup": 62
},
{
"id": "mp-1225550",
"created_at": "2022-09-04T14:45:28.192787Z",
"structure_string": "Dy1 Sb1 Te3\n1.0\n10.546678 -2.178073 0.000000\n10.546678 2.178073 0.000000\n10.096868 0.000000 3.745621\nDy Sb Te\n1 1 3\ndirect\n0.397646 0.397646 0.397646 Dy\n0.601083 0.601083 0.601083 Sb\n0.002238 0.002238 0.002238 Te\n0.215485 0.215485 0.215485 Te\n0.783548 0.783548 0.783548 Te\n",
"nsites": 5,
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"Sb",
"Te"
],
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"density": 6.43683017973294,
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"volume": 172.08457561205267,
"volume_molar": 20.726350739212887,
"formula_full": "Dy1 Sb1 Te3",
"formula_reduced": "DySbTe3",
"formula_anonymous": "ABC3",
"energy": -23.13065126,
"energy_per_atom": -4.626130252,
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"energy_uncorrected": -21.86465126,
"band_gap": 0.8479000000000001,
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"updated_at": "2021-11-28T01:37:04.516000Z",
"spacegroup": 160
},
{
"id": "mp-776026",
"created_at": "2022-09-04T14:45:28.206042Z",
"structure_string": "Li8 Fe8 F24\n1.0\n8.811519 0.000000 0.000000\n0.000000 8.811519 0.000000\n0.000000 0.000000 6.203392\nLi Fe F\n8 8 24\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.250000 0.250000 0.750000 Li\n0.750000 0.250000 0.250000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.250000 0.750000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.335668 0.909074 0.716218 Fe\n0.409074 0.164332 0.216218 Fe\n0.090926 0.335668 0.283782 Fe\n0.164332 0.590926 0.783782 Fe\n0.835668 0.409074 0.783782 Fe\n0.909074 0.664332 0.283782 Fe\n0.590926 0.835668 0.216218 Fe\n0.664332 0.090926 0.716218 Fe\n0.162552 0.049424 0.671257 F\n0.632961 0.054017 0.296740 F\n0.195215 0.185528 0.067639 F\n0.445983 0.132961 0.796740 F\n0.950576 0.162552 0.328743 F\n0.814472 0.195215 0.932361 F\n0.685528 0.304785 0.567639 F\n0.549424 0.337448 0.171257 F\n0.054017 0.367039 0.703260 F\n0.304785 0.314472 0.432361 F\n0.867039 0.445983 0.203260 F\n0.337448 0.450576 0.828743 F\n0.662552 0.549424 0.828743 F\n0.132961 0.554017 0.203260 F\n0.695215 0.685528 0.432361 F\n0.945983 0.632961 0.703260 F\n0.450576 0.662552 0.171257 F\n0.314472 0.695215 0.567639 F\n0.185528 0.804785 0.932361 F\n0.049424 0.837448 0.328743 F\n0.554017 0.867039 0.796740 F\n0.804785 0.814472 0.067639 F\n0.367039 0.945983 0.296740 F\n0.837448 0.950576 0.671257 F\n",
"nsites": 40,
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"elements": [
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],
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"volume": 481.6491405467986,
"volume_molar": 7.2513973032646115,
"formula_full": "Li8 Fe8 F24",
"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
"energy": -237.72213819,
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"spacegroup": 86
},
{
"id": "mp-1096947",
"created_at": "2022-09-04T14:45:28.206950Z",
"structure_string": "Dy1 Mn2 O4\n1.0\n8.436812 -1.800939 0.000000\n8.436812 1.800939 0.000000\n8.052380 0.000000 3.095539\nDy Mn O\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Dy\n0.786296 0.786296 0.786296 Mn\n0.213704 0.213704 0.213704 Mn\n0.707143 0.707143 0.707143 O\n0.292857 0.292857 0.292857 O\n0.869830 0.869830 0.869830 O\n0.130170 0.130170 0.130170 O\n",
"nsites": 7,
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],
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"density": 5.9378259937928854,
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"volume": 94.06837684453718,
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"formula_full": "Dy1 Mn2 O4",
"formula_reduced": "DyMn2O4",
"formula_anonymous": "AB2C4",
"energy": -61.73643659,
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},
{
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"elements": [
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],
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"density": 3.243232523832815,
"density_atomic": 0.09489314081049362,
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"updated_at": "2021-11-28T01:36:55.828000Z",
"spacegroup": 33
},
{
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"formula_full": "Zr3 Be1",
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"updated_at": "2021-11-28T01:37:11.605000Z",
"spacegroup": 139
},
{
"id": "mp-1192183",
"created_at": "2022-09-04T14:45:28.214160Z",
"structure_string": "Mg7 V1 H16\n1.0\n0.000000 4.643998 4.643998\n4.643998 0.000000 4.643998\n4.643998 4.643998 0.000000\nMg V H\n7 1 16\ndirect\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 V\n0.884252 0.884252 0.347244 H\n0.884252 0.347244 0.884252 H\n0.347244 0.884252 0.884252 H\n0.884252 0.884252 0.884252 H\n0.115748 0.115748 0.652756 H\n0.115748 0.652756 0.115748 H\n0.652756 0.115748 0.115748 H\n0.115748 0.115748 0.115748 H\n0.628253 0.628253 0.115242 H\n0.628253 0.115242 0.628253 H\n0.115242 0.628253 0.628253 H\n0.628253 0.628253 0.628253 H\n0.371747 0.371747 0.884758 H\n0.371747 0.884758 0.371747 H\n0.884758 0.371747 0.371747 H\n0.371747 0.371747 0.371747 H\n",
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}
]
}