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{
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"results": [
{
"id": "mp-29197",
"created_at": "2022-09-04T14:47:34.950103Z",
"structure_string": "La24 Br48 N8\n1.0\n11.305687 0.000000 0.000000\n0.000000 12.080867 0.000000\n0.000000 0.000000 17.375268\nLa Br N\n24 48 8\ndirect\n0.136909 0.019427 0.441942 La\n0.636909 0.480573 0.558058 La\n0.863091 0.519427 0.058058 La\n0.363091 0.980573 0.941942 La\n0.863091 0.980573 0.558058 La\n0.363091 0.519427 0.441942 La\n0.136909 0.480573 0.941942 La\n0.636909 0.019427 0.058058 La\n0.349718 0.960734 0.172297 La\n0.849718 0.539266 0.827703 La\n0.650282 0.460734 0.327703 La\n0.150282 0.039266 0.672297 La\n0.650282 0.039266 0.827703 La\n0.150282 0.460734 0.172297 La\n0.349718 0.539266 0.672297 La\n0.849718 0.960734 0.327703 La\n0.009532 0.222371 0.050151 La\n0.509532 0.277629 0.949849 La\n0.990468 0.722371 0.449849 La\n0.490468 0.777629 0.550151 La\n0.990468 0.777629 0.949849 La\n0.490468 0.722371 0.050151 La\n0.009532 0.277629 0.550151 La\n0.509532 0.222371 0.449849 La\n0.256347 0.784144 0.454242 Br\n0.756347 0.715856 0.545758 Br\n0.743653 0.284144 0.045758 Br\n0.243653 0.215856 0.954242 Br\n0.743653 0.215856 0.545758 Br\n0.243653 0.284144 0.454242 Br\n0.256347 0.715856 0.954242 Br\n0.756347 0.784144 0.045758 Br\n0.367711 0.064245 0.338666 Br\n0.867711 0.435755 0.661334 Br\n0.632289 0.564245 0.161334 Br\n0.132289 0.935755 0.838666 Br\n0.632289 0.935755 0.661334 Br\n0.132289 0.564245 0.338666 Br\n0.367711 0.435755 0.838666 Br\n0.867711 0.064245 0.161334 Br\n0.105166 0.917339 0.275352 Br\n0.605166 0.582661 0.724648 Br\n0.894834 0.417339 0.224648 Br\n0.394834 0.082661 0.775352 Br\n0.894834 0.082661 0.724648 Br\n0.394834 0.417339 0.275352 Br\n0.105166 0.582661 0.775352 Br\n0.605166 0.917339 0.224648 Br\n0.643409 0.970192 0.444892 Br\n0.143409 0.529808 0.555108 Br\n0.356591 0.470192 0.055108 Br\n0.856591 0.029808 0.944892 Br\n0.356591 0.029808 0.555108 Br\n0.856591 0.470192 0.444892 Br\n0.643409 0.529808 0.944892 Br\n0.143409 0.970192 0.055108 Br\n0.163019 0.216946 0.188845 Br\n0.663019 0.283054 0.811155 Br\n0.836981 0.716946 0.311155 Br\n0.336981 0.783054 0.688845 Br\n0.836981 0.783054 0.811155 Br\n0.336981 0.716946 0.188845 Br\n0.163019 0.283054 0.688845 Br\n0.663019 0.216946 0.311155 Br\n0.533726 0.683788 0.376861 Br\n0.033726 0.816212 0.623139 Br\n0.466274 0.183788 0.123139 Br\n0.966274 0.316212 0.876861 Br\n0.466274 0.316212 0.623139 Br\n0.966274 0.183788 0.376861 Br\n0.533726 0.816212 0.876861 Br\n0.033726 0.683788 0.123139 Br\n0.546869 0.091447 0.940470 N\n0.046869 0.408553 0.059530 N\n0.453131 0.591447 0.559530 N\n0.953131 0.908553 0.440470 N\n0.453131 0.908553 0.059530 N\n0.953131 0.591447 0.940470 N\n0.546869 0.408553 0.440470 N\n0.046869 0.091447 0.559530 N\n",
"nsites": 80,
"nelements": 3,
"elements": [
"La",
"Br",
"N"
],
"chemical_system": "Br-La-N",
"density": 5.094764405808803,
"density_atomic": 0.03371036183526552,
"volume": 2373.157558822444,
"volume_molar": 17.864361081108424,
"formula_full": "La24 Br48 N8",
"formula_reduced": "La3Br6N",
"formula_anonymous": "AB3C6",
"energy": -452.40560149,
"energy_per_atom": -5.655070018625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -423.88560149,
"band_gap": 2.9932,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.1313704,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.834000Z",
"spacegroup": 61
},
{
"id": "mp-1206956",
"created_at": "2022-09-04T14:47:35.232334Z",
"structure_string": "Pr2 Re4 Si2 C2\n1.0\n2.026480 -5.479164 0.000000\n2.026480 5.479164 0.000000\n0.000000 0.000000 7.370267\nPr Re Si C\n2 4 2 2\ndirect\n0.543896 0.456104 0.250000 Pr\n0.456104 0.543896 0.750000 Pr\n0.825073 0.174927 0.061533 Re\n0.174927 0.825073 0.938467 Re\n0.174927 0.825073 0.561533 Re\n0.825073 0.174927 0.438467 Re\n0.266428 0.733572 0.250000 Si\n0.733572 0.266428 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Pr",
"Re",
"Si",
"C"
],
"chemical_system": "C-Pr-Re-Si",
"density": 11.229551661546399,
"density_atomic": 0.06109844559666296,
"volume": 163.67028493677708,
"volume_molar": 9.856454941185794,
"formula_full": "Pr2 Re4 Si2 C2",
"formula_reduced": "PrRe2SiC",
"formula_anonymous": "ABCD2",
"energy": -92.83147484,
"energy_per_atom": -9.283147484,
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"band_gap": 0.0,
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"total_magnetization": 0.0002327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.454000Z",
"spacegroup": 63
},
{
"id": "mp-1093612",
"created_at": "2022-09-04T14:47:36.242705Z",
"structure_string": "Y2 Ir1 Au1\n1.0\n-5.317919 6.043766 8.520943\n5.317919 -6.043766 8.520943\n5.317919 6.043766 -8.520943\nY Ir Au\n2 1 1\ndirect\n0.000000 0.230676 0.230676 Y\n0.000000 0.769324 0.769324 Y\n0.000000 0.000000 0.000000 Ir\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Ir",
"Au"
],
"chemical_system": "Au-Ir-Y",
"density": 0.8594715827553044,
"density_atomic": 0.0036514300103347767,
"volume": 1095.4612271572105,
"volume_molar": 164.92554267657638,
"formula_full": "Y2 Ir1 Au1",
"formula_reduced": "Y2IrAu",
"formula_anonymous": "ABC2",
"energy": -18.44639139,
"energy_per_atom": -4.6115978475,
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.4881634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.401000Z",
"spacegroup": 71
},
{
"id": "mp-556369",
"created_at": "2022-09-04T14:47:34.674634Z",
"structure_string": "Cd2 Hg4 Se2 O12\n1.0\n7.022885 0.000000 0.000000\n3.190188 6.626938 0.000000\n2.813918 0.937690 7.100157\nCd Hg Se O\n2 4 2 12\ndirect\n0.333939 0.136700 0.212247 Cd\n0.666061 0.863300 0.787753 Cd\n0.844460 0.643503 0.209411 Hg\n0.155540 0.356497 0.790589 Hg\n0.657536 0.358530 0.791969 Hg\n0.342464 0.641470 0.208031 Hg\n0.797490 0.133978 0.313052 Se\n0.202510 0.866022 0.686948 Se\n0.636362 0.206108 0.170175 O\n0.449706 0.196883 0.861854 O\n0.941899 0.920564 0.830516 O\n0.778607 0.920703 0.455250 O\n0.278053 0.674262 0.570057 O\n0.152875 0.477055 0.243485 O\n0.221393 0.079297 0.544750 O\n0.550294 0.803117 0.138146 O\n0.363638 0.793892 0.829825 O\n0.847125 0.522945 0.756515 O\n0.721947 0.325738 0.429943 O\n0.058101 0.079436 0.169484 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Cd",
"Hg",
"Se",
"O"
],
"chemical_system": "Cd-Hg-O-Se",
"density": 6.920166112884197,
"density_atomic": 0.06052483014062997,
"volume": 330.44289349560876,
"volume_molar": 9.949868088861223,
"formula_full": "Cd2 Hg4 Se2 O12",
"formula_reduced": "CdHg2SeO6",
"formula_anonymous": "ABC2D6",
"energy": -90.93559741,
"energy_per_atom": -4.5467798705,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -82.69159740999999,
"band_gap": 0.9506,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.646000Z",
"spacegroup": 2
},
{
"id": "mp-22691",
"created_at": "2022-09-04T14:47:34.708530Z",
"structure_string": "In2 Se2\n1.0\n9.040856 -2.047457 0.000000\n9.040856 2.047457 0.000000\n8.577174 0.000000 3.515856\nIn Se\n2 2\ndirect\n0.108722 0.108722 0.108722 In\n0.003436 0.003436 0.003436 In\n0.622974 0.622974 0.622974 Se\n0.822568 0.822568 0.822568 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"In",
"Se"
],
"chemical_system": "In-Se",
"density": 4.944224084414539,
"density_atomic": 0.030730850143582875,
"volume": 130.162360667242,
"volume_molar": 19.596401439800477,
"formula_full": "In2 Se2",
"formula_reduced": "InSe",
"formula_anonymous": "AB",
"energy": -15.46498069,
"energy_per_atom": -3.8662451725,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -14.52098069,
"band_gap": 0.6335000000000002,
"is_gap_direct": false,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:38:15.069000Z",
"spacegroup": 160
},
{
"id": "mp-818600",
"created_at": "2022-09-04T14:47:34.846854Z",
"structure_string": "Rb3 V3 P6 O24\n1.0\n-7.489459 0.000000 0.000000\n-3.386088 8.097796 0.000000\n-3.520542 2.930946 -8.234470\nRb V P O\n3 3 6 24\ndirect\n0.138247 0.659486 0.030956 Rb\n0.861753 0.340514 0.969044 Rb\n0.000000 0.500000 0.500000 Rb\n0.701389 0.211937 0.437285 V\n0.298611 0.788063 0.562715 V\n0.500000 0.000000 0.000000 V\n0.545954 0.622635 0.270893 P\n0.454046 0.377365 0.729107 P\n0.398027 0.166886 0.275855 P\n0.601973 0.833114 0.724145 P\n0.060593 0.933816 0.279954 P\n0.939407 0.066184 0.720046 P\n0.637266 0.764492 0.117198 O\n0.362734 0.235508 0.882802 O\n0.509000 0.682303 0.418249 O\n0.491000 0.317697 0.581751 O\n0.366990 0.599179 0.256717 O\n0.633010 0.400821 0.743283 O\n0.722274 0.447275 0.295144 O\n0.277726 0.552725 0.704856 O\n0.539351 0.223740 0.320804 O\n0.460649 0.776260 0.679196 O\n0.222599 0.316865 0.233530 O\n0.777401 0.683135 0.766470 O\n0.335266 0.009713 0.425684 O\n0.664734 0.990287 0.574316 O\n0.536640 0.093840 0.133910 O\n0.463360 0.906160 0.866090 O\n0.952799 0.850845 0.241469 O\n0.047201 0.149155 0.758531 O\n0.121547 0.820155 0.444442 O\n0.878453 0.179845 0.555558 O\n0.254681 0.973239 0.141910 O\n0.745319 0.026761 0.858090 O\n0.931230 0.119679 0.291775 O\n0.068770 0.880321 0.708225 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"V",
"P",
"O"
],
"chemical_system": "O-P-Rb-V",
"density": 3.2553952958455614,
"density_atomic": 0.07208577462157376,
"volume": 499.40505167611747,
"volume_molar": 8.354131992912926,
"formula_full": "Rb3 V3 P6 O24",
"formula_reduced": "RbV(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -272.45791601,
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"energy_uncorrected": -250.86991601,
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"updated_at": "2021-11-28T01:38:11.421000Z",
"spacegroup": 2
},
{
"id": "mp-567397",
"created_at": "2022-09-04T14:47:34.998512Z",
"structure_string": "W6 C3\n1.0\n2.628427 -4.552569 0.000000\n2.628427 4.552569 0.000000\n0.000000 0.000000 4.779412\nW C\n6 3\ndirect\n0.667974 0.667974 0.247896 W\n0.332026 0.332026 0.752104 W\n0.000000 0.332026 0.247896 W\n0.332026 0.000000 0.247896 W\n0.667974 0.000000 0.752104 W\n0.000000 0.667974 0.752104 W\n0.000000 0.000000 0.000000 C\n0.666667 0.333333 0.500000 C\n0.333333 0.666667 0.500000 C\n",
"nsites": 9,
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"elements": [
"W",
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],
"chemical_system": "C-W",
"density": 16.536492191758597,
"density_atomic": 0.07868384742356792,
"volume": 114.38179873883821,
"volume_molar": 7.65359213763638,
"formula_full": "W6 C3",
"formula_reduced": "W2C",
"formula_anonymous": "AB2",
"energy": -105.41540301,
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"energy_above_hull": null,
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"energy_uncorrected": -105.41540301,
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"total_magnetization": 9.36e-05,
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"updated_at": "2021-11-28T01:38:15.668000Z",
"spacegroup": 162
},
{
"id": "mp-1217333",
"created_at": "2022-09-04T14:47:35.737319Z",
"structure_string": "Th2 Si2 Ir2\n1.0\n4.022440 0.000000 0.000000\n0.000000 4.156193 0.000000\n2.011221 2.078097 7.582968\nTh Si Ir\n2 2 2\ndirect\n0.752990 0.252990 0.494021 Th\n0.997010 0.997010 0.005979 Th\n0.165659 0.665659 0.668682 Si\n0.584341 0.584341 0.831318 Si\n0.321688 0.821688 0.356625 Ir\n0.428312 0.428312 0.143375 Ir\n",
"nsites": 6,
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"elements": [
"Th",
"Si",
"Ir"
],
"chemical_system": "Ir-Si-Th",
"density": 11.850048283417571,
"density_atomic": 0.04732893649877322,
"volume": 126.7723393733033,
"volume_molar": 12.724014536342045,
"formula_full": "Th2 Si2 Ir2",
"formula_reduced": "ThSiIr",
"formula_anonymous": "ABC",
"energy": -48.5536498,
"energy_per_atom": -8.092274966666666,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:15.182000Z",
"spacegroup": 74
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{
"id": "mp-23146",
"created_at": "2022-09-04T14:47:35.273843Z",
"structure_string": "Tl4 Zn4 S4 Cl4 O16\n1.0\n9.797967 0.000000 0.000000\n0.000000 7.358682 0.000000\n0.000000 0.670946 8.339172\nTl Zn S Cl O\n4 4 4 4 16\ndirect\n0.586734 0.377590 0.292334 Tl\n0.086734 0.622410 0.207666 Tl\n0.413266 0.622410 0.707666 Tl\n0.913266 0.377590 0.792334 Tl\n0.803088 0.905141 0.543338 Zn\n0.196912 0.094859 0.456662 Zn\n0.696912 0.905141 0.043338 Zn\n0.303088 0.094859 0.956662 Zn\n0.567761 0.106209 0.731888 S\n0.432239 0.893791 0.268112 S\n0.067761 0.893791 0.768112 S\n0.932239 0.106209 0.231888 S\n0.680410 0.625878 0.963154 Cl\n0.819590 0.625878 0.463154 Cl\n0.319590 0.374122 0.036846 Cl\n0.180410 0.374122 0.536846 Cl\n0.076062 0.047389 0.271018 O\n0.576062 0.952611 0.228982 O\n0.923938 0.952611 0.728982 O\n0.423938 0.047389 0.771018 O\n0.926571 0.286711 0.144857 O\n0.426571 0.713289 0.355143 O\n0.073429 0.713289 0.855143 O\n0.573429 0.286711 0.644857 O\n0.877319 0.960065 0.134289 O\n0.648725 0.111833 0.884964 O\n0.122681 0.039935 0.865711 O\n0.622681 0.960065 0.634289 O\n0.851275 0.111833 0.384964 O\n0.351275 0.888167 0.115036 O\n0.148725 0.888167 0.615036 O\n0.377319 0.039935 0.365711 O\n",
"nsites": 32,
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"elements": [
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"S",
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"O"
],
"chemical_system": "Cl-O-S-Tl-Zn",
"density": 4.433307529488758,
"density_atomic": 0.05322198139468555,
"volume": 601.2553302496051,
"volume_molar": 11.31513822332315,
"formula_full": "Tl4 Zn4 S4 Cl4 O16",
"formula_reduced": "TlZnSClO4",
"formula_anonymous": "ABCDE4",
"energy": -174.32731837,
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"updated_at": "2021-11-28T01:38:11.435000Z",
"spacegroup": 14
},
{
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