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{
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"results": [
{
"id": "mp-1246788",
"created_at": "2022-09-04T14:40:07.048479Z",
"structure_string": "Mg4 Nb2 N6\n1.0\n5.704298 -0.000255 0.003172\n2.327189 5.207996 0.003172\n2.249871 1.458851 5.086795\nMg Nb N\n4 2 6\ndirect\n0.754373 0.915847 0.077393 Mg\n0.084153 0.245627 0.422607 Mg\n0.245627 0.084153 0.922607 Mg\n0.915847 0.754373 0.577393 Mg\n0.411037 0.588963 0.750000 Nb\n0.588963 0.411037 0.250000 Nb\n0.098399 0.901601 0.750000 N\n0.901601 0.098399 0.250000 N\n0.727403 0.587202 0.425819 N\n0.412798 0.272597 0.074181 N\n0.272597 0.412798 0.574181 N\n0.587202 0.727403 0.925819 N\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Mg-N-Nb",
"density": 4.034850865061006,
"density_atomic": 0.07943414801265287,
"volume": 151.06853035156303,
"volume_molar": 7.581299618195374,
"formula_full": "Mg4 Nb2 N6",
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"spacegroup": 15
},
{
"id": "mp-1316362",
"created_at": "2022-09-04T14:40:07.057543Z",
"structure_string": "Sr1 La3 Mn2 Cr2 O12\n1.0\n2.756193 1.681072 4.486003\n-2.785380 1.686237 4.502164\n-2.776201 -8.086334 4.383393\nSr La Mn Cr O\n1 3 2 2 12\ndirect\n0.872292 0.253371 0.626112 Sr\n0.373552 0.248934 0.122404 La\n0.128682 0.748205 0.379086 La\n0.623874 0.748415 0.872289 La\n0.503840 0.000839 0.498536 Mn\n0.250823 0.496201 0.749566 Mn\n0.996049 0.997589 0.001576 Cr\n0.747014 0.502674 0.251180 Cr\n0.805231 0.812555 0.125876 O\n0.331272 0.823182 0.612470 O\n0.168546 0.247742 0.344244 O\n0.146888 0.680874 0.905734 O\n0.640230 0.260411 0.847081 O\n0.652490 0.705726 0.404473 O\n0.337139 0.741137 0.162752 O\n0.840812 0.317890 0.093492 O\n0.846169 0.757263 0.652625 O\n0.350749 0.310407 0.589481 O\n0.687568 0.183536 0.375048 O\n0.196782 0.163048 0.885974 O\n",
"nsites": 20,
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"elements": [
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"La",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-La-Mn-O-Sr",
"density": 6.238607819917714,
"density_atomic": 0.08255301613323376,
"volume": 242.268555854115,
"volume_molar": 7.294876725377012,
"formula_full": "Sr1 La3 Mn2 Cr2 O12",
"formula_reduced": "SrLa3Mn2Cr2O12",
"formula_anonymous": "AB2C2D3E12",
"energy": -172.67855239,
"energy_per_atom": -8.6339276195,
"energy_above_hull": null,
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"energy_uncorrected": -157.10055239,
"band_gap": 1.1021,
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"is_magnetic": true,
"total_magnetization": 1.0001786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.897000Z",
"spacegroup": 1
},
{
"id": "mp-1235820",
"created_at": "2022-09-04T14:40:07.137480Z",
"structure_string": "Ba2 Li1 V2 Si4 O14\n1.0\n-0.196428 -0.189497 5.557847\n7.206079 0.021436 -0.259430\n0.122524 7.843934 -3.045904\nBa Li V Si O\n2 1 2 4 14\ndirect\n0.784766 0.759438 0.611911 Ba\n0.235653 0.249966 0.410044 Ba\n0.146588 0.785582 0.427753 Li\n0.168168 0.698753 0.146413 V\n0.905290 0.257313 0.801159 V\n0.392347 0.526735 0.790086 Si\n0.656851 0.475266 0.205726 Si\n0.409953 0.974791 0.813307 Si\n0.617707 0.016620 0.225267 Si\n0.089715 0.439670 0.699762 O\n0.482739 0.553522 0.301914 O\n0.131724 0.070886 0.746798 O\n0.380185 0.933924 0.284584 O\n0.509412 0.516377 0.999322 O\n0.548885 0.961111 0.023426 O\n0.986446 0.735207 0.933087 O\n0.022583 0.275801 0.012492 O\n0.353896 0.754961 0.723490 O\n0.654295 0.248078 0.245442 O\n0.584621 0.438474 0.711425 O\n0.962179 0.561686 0.283005 O\n0.605819 0.065755 0.723367 O\n0.896178 0.950085 0.356781 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Ba",
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Ba-Li-O-Si-V",
"density": 3.860745135955761,
"density_atomic": 0.07429011495100234,
"volume": 309.5970441716173,
"volume_molar": 8.106247734267031,
"formula_full": "Ba2 Li1 V2 Si4 O14",
"formula_reduced": "Ba2LiV2(Si2O7)2",
"formula_anonymous": "AB2C2D4E14",
"energy": -183.1453349,
"energy_per_atom": -7.962840647826087,
"energy_above_hull": null,
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"energy_uncorrected": -170.1273349,
"band_gap": 1.5163000000000002,
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"updated_at": "2021-11-28T01:34:50.469000Z",
"spacegroup": 1
},
{
"id": "mp-757807",
"created_at": "2022-09-04T14:40:07.354256Z",
"structure_string": "Li4 Co2 P4 O14\n1.0\n2.802047 7.250621 0.000000\n-2.802047 7.250621 0.000000\n0.000000 3.669063 7.001302\nLi Co P O\n4 2 4 14\ndirect\n0.936004 0.621739 0.807254 Li\n0.378261 0.063996 0.692746 Li\n0.621739 0.936004 0.307254 Li\n0.063996 0.378261 0.192746 Li\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.531886 0.243980 0.857870 P\n0.243980 0.531886 0.357870 P\n0.756020 0.468114 0.642130 P\n0.468114 0.756020 0.142130 P\n0.704321 0.059149 0.713351 O\n0.258243 0.352710 0.920443 O\n0.113098 0.665908 0.528162 O\n0.059149 0.704321 0.213351 O\n0.352710 0.258243 0.420443 O\n0.665908 0.113098 0.028162 O\n0.334092 0.886902 0.971838 O\n0.647290 0.741757 0.579557 O\n0.940851 0.295679 0.786649 O\n0.886902 0.334092 0.471838 O\n0.741757 0.647290 0.079557 O\n0.295679 0.940851 0.286649 O\n0.507425 0.492575 0.750000 O\n0.492575 0.507425 0.250000 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.8806587985082643,
"density_atomic": 0.08436296104765122,
"volume": 284.48503587307636,
"volume_molar": 7.1383705422554815,
"formula_full": "Li4 Co2 P4 O14",
"formula_reduced": "Li2CoP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -171.30163542,
"energy_per_atom": -7.1375681425,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -158.40763542,
"band_gap": 2.1638,
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"is_magnetic": true,
"total_magnetization": 1.9999649,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.170000Z",
"spacegroup": 15
},
{
"id": "mp-30839",
"created_at": "2022-09-04T14:40:07.455381Z",
"structure_string": "Th3 Pd5\n1.0\n3.850822 -6.669819 0.000000\n3.850822 6.669819 0.000000\n0.000000 0.000000 3.466552\nTh Pd\n3 5\ndirect\n0.728626 0.000000 0.000000 Th\n0.271374 0.271374 0.000000 Th\n0.000000 0.728626 0.000000 Th\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n0.359475 0.000000 0.500000 Pd\n0.640525 0.640525 0.500000 Pd\n0.000000 0.359475 0.500000 Pd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Th",
"Pd"
],
"chemical_system": "Pd-Th",
"density": 11.453230386642744,
"density_atomic": 0.04492569240254655,
"volume": 178.0718242095815,
"volume_molar": 13.404669884750945,
"formula_full": "Th3 Pd5",
"formula_reduced": "Th3Pd5",
"formula_anonymous": "A3B5",
"energy": -52.73216772,
"energy_per_atom": -6.591520965,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -52.73216772,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0002392,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.171000Z",
"spacegroup": 189
},
{
"id": "mp-1208580",
"created_at": "2022-09-04T14:40:07.546856Z",
"structure_string": "Sr12 Mn8 O48\n1.0\n-6.415965 6.415965 6.415965\n6.415965 -6.415965 6.415965\n6.415965 6.415965 -6.415965\nSr Mn O\n12 8 48\ndirect\n0.250000 0.375000 0.125000 Sr\n0.750000 0.625000 0.875000 Sr\n0.750000 0.125000 0.375000 Sr\n0.125000 0.250000 0.375000 Sr\n0.375000 0.750000 0.125000 Sr\n0.250000 0.875000 0.625000 Sr\n0.875000 0.750000 0.625000 Sr\n0.625000 0.250000 0.875000 Sr\n0.375000 0.125000 0.250000 Sr\n0.625000 0.875000 0.750000 Sr\n0.125000 0.375000 0.750000 Sr\n0.875000 0.625000 0.250000 Sr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.477839 0.399221 0.320651 O\n0.522161 0.600779 0.679349 O\n0.578570 0.157188 0.179349 O\n0.921430 0.100779 0.578618 O\n0.320651 0.477839 0.399221 O\n0.342812 0.921430 0.320651 O\n0.421430 0.842812 0.820651 O\n0.078570 0.899221 0.421382 O\n0.679349 0.522161 0.600779 O\n0.657188 0.078570 0.679349 O\n0.022161 0.342812 0.921382 O\n0.179349 0.578570 0.157188 O\n0.100779 0.022161 0.179349 O\n0.977839 0.657188 0.078618 O\n0.820651 0.421430 0.842812 O\n0.899221 0.977839 0.820651 O\n0.578618 0.921430 0.100779 O\n0.157188 0.477839 0.578618 O\n0.421382 0.078570 0.899221 O\n0.842812 0.522161 0.421382 O\n0.921382 0.022161 0.342812 O\n0.399221 0.578570 0.921382 O\n0.078618 0.977839 0.657188 O\n0.600779 0.421430 0.078618 O\n0.399221 0.320651 0.477839 O\n0.578570 0.921382 0.399221 O\n0.600779 0.679349 0.522161 O\n0.421430 0.078618 0.600779 O\n0.100779 0.578618 0.921430 O\n0.022161 0.179349 0.100779 O\n0.899221 0.421382 0.078570 O\n0.977839 0.820651 0.899221 O\n0.342812 0.921382 0.022161 O\n0.921430 0.320651 0.342812 O\n0.657188 0.078618 0.977839 O\n0.078570 0.679349 0.657188 O\n0.157188 0.179349 0.578570 O\n0.477839 0.578618 0.157188 O\n0.842812 0.820651 0.421430 O\n0.522161 0.421382 0.842812 O\n0.320651 0.342812 0.921430 O\n0.679349 0.657188 0.078570 O\n0.179349 0.100779 0.022161 O\n0.820651 0.899221 0.977839 O\n0.921382 0.399221 0.578570 O\n0.078618 0.600779 0.421430 O\n0.578618 0.157188 0.477839 O\n0.421382 0.842812 0.522161 O\n",
"nsites": 68,
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"elements": [
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"Mn",
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],
"chemical_system": "Mn-O-Sr",
"density": 3.5506114125131725,
"density_atomic": 0.0643669547699786,
"volume": 1056.442707954795,
"volume_molar": 9.355951017910805,
"formula_full": "Sr12 Mn8 O48",
"formula_reduced": "Sr3Mn2O12",
"formula_anonymous": "A2B3C12",
"energy": -426.41771656,
"energy_per_atom": -6.270848772941176,
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"updated_at": "2021-11-28T01:34:54.408000Z",
"spacegroup": 230
},
{
"id": "mp-1202743",
"created_at": "2022-09-04T14:40:06.945745Z",
"structure_string": "K6 Nb4 Cu6 Se16\n1.0\n0.000000 -5.752356 0.000000\n10.634899 -2.876178 -6.330699\n10.732912 -2.876178 8.874428\nK Nb Cu Se\n6 4 6 16\ndirect\n0.729214 0.712339 0.905597 K\n0.347150 0.787661 0.594403 K\n0.270786 0.287661 0.094403 K\n0.652850 0.212339 0.405597 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.157148 0.470805 0.779828 Nb\n0.407781 0.029195 0.720172 Nb\n0.842852 0.529195 0.220172 Nb\n0.592219 0.970805 0.279828 Nb\n0.277694 0.250000 0.750000 Cu\n0.722306 0.750000 0.250000 Cu\n0.904803 0.034950 0.718916 Cu\n0.658669 0.465050 0.781084 Cu\n0.095197 0.965050 0.281084 Cu\n0.341331 0.534950 0.218916 Cu\n0.953637 0.305076 0.875603 Se\n0.134316 0.194924 0.624397 Se\n0.046363 0.694924 0.124397 Se\n0.865684 0.805076 0.375603 Se\n0.485681 0.416467 0.657713 Se\n0.559861 0.083533 0.842287 Se\n0.514319 0.583533 0.342287 Se\n0.440139 0.916467 0.157713 Se\n0.870118 0.629282 0.686427 Se\n0.185827 0.870718 0.813573 Se\n0.129882 0.370718 0.313573 Se\n0.814173 0.129282 0.186427 Se\n0.743934 0.969497 0.607254 Se\n0.320685 0.530503 0.892746 Se\n0.256066 0.030503 0.392746 Se\n0.679315 0.469497 0.107254 Se\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Nb",
"Cu",
"Se"
],
"chemical_system": "Cu-K-Nb-Se",
"density": 4.002795959127529,
"density_atomic": 0.03427026991050552,
"volume": 933.7539530200909,
"volume_molar": 17.572492938416918,
"formula_full": "K6 Nb4 Cu6 Se16",
"formula_reduced": "K3Nb2Cu3Se8",
"formula_anonymous": "A2B3C3D8",
"energy": -161.99156533,
"energy_per_atom": -5.0622364165625,
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"band_gap": 1.6021,
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"updated_at": "2021-11-28T01:34:46.503000Z",
"spacegroup": 15
},
{
"id": "mp-1224145",
"created_at": "2022-09-04T14:40:06.957793Z",
"structure_string": "K8 Mo8 P8 O44\n1.0\n10.300400 0.000000 0.000000\n0.000000 10.038354 0.000000\n0.000000 1.434548 9.957872\nK Mo P O\n8 8 8 44\ndirect\n0.179934 0.231876 0.046593 K\n0.679934 0.768124 0.953407 K\n0.823758 0.764314 0.442253 K\n0.323758 0.235686 0.557747 K\n0.000002 0.999610 0.750048 K\n0.500002 0.000390 0.249952 K\n0.080114 0.497509 0.259535 K\n0.580114 0.502491 0.740465 K\n0.084970 0.652082 0.889595 Mo\n0.584970 0.347918 0.110405 Mo\n0.915989 0.347387 0.608978 Mo\n0.415989 0.652613 0.391022 Mo\n0.320365 0.927031 0.899229 Mo\n0.820365 0.072969 0.100771 Mo\n0.680095 0.072229 0.600473 Mo\n0.180095 0.927771 0.399527 Mo\n0.075324 0.872683 0.106583 P\n0.575324 0.127317 0.893417 P\n0.925332 0.127961 0.393193 P\n0.425332 0.872039 0.606807 P\n0.378223 0.607106 0.066122 P\n0.878223 0.392894 0.933878 P\n0.621480 0.392453 0.433439 P\n0.121480 0.607547 0.566561 P\n0.259893 0.080545 0.818353 O\n0.759893 0.919455 0.181647 O\n0.739675 0.918472 0.681574 O\n0.239675 0.081528 0.318426 O\n0.475312 0.033369 0.976813 O\n0.975312 0.966631 0.023187 O\n0.524622 0.966863 0.523282 O\n0.024622 0.033137 0.476718 O\n0.003073 0.465891 0.975582 O\n0.503073 0.534109 0.024418 O\n0.996703 0.533814 0.524096 O\n0.496703 0.466186 0.475904 O\n0.197535 0.804278 0.835099 O\n0.697535 0.195722 0.164901 O\n0.802377 0.195931 0.664263 O\n0.302377 0.804069 0.335737 O\n0.212076 0.934316 0.070815 O\n0.712076 0.065684 0.929185 O\n0.788401 0.067057 0.429031 O\n0.288401 0.932943 0.570969 O\n0.406252 0.758866 0.023928 O\n0.906252 0.241134 0.976072 O\n0.593403 0.240757 0.476040 O\n0.093403 0.759243 0.523960 O\n0.448905 0.869992 0.759040 O\n0.948905 0.130008 0.240960 O\n0.551771 0.130340 0.740944 O\n0.051771 0.869660 0.259056 O\n0.060853 0.726022 0.076572 O\n0.560853 0.273978 0.923428 O\n0.941577 0.274844 0.423071 O\n0.441577 0.725156 0.576929 O\n0.143018 0.573770 0.720460 O\n0.643018 0.426230 0.279540 O\n0.855724 0.426315 0.778847 O\n0.355724 0.573685 0.221153 O\n0.256494 0.556985 0.997386 O\n0.756494 0.443015 0.002614 O\n0.739038 0.442590 0.509218 O\n0.239038 0.557410 0.490782 O\n0.934356 0.714904 0.833483 O\n0.434356 0.285096 0.166517 O\n0.065656 0.284448 0.667808 O\n0.565656 0.715552 0.332192 O\n",
"nsites": 68,
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],
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"density": 3.2772128245769436,
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"volume": 1029.6346197513753,
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"formula_full": "K8 Mo8 P8 O44",
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"formula_anonymous": "A2B2C2D11",
"energy": -522.6781034100001,
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