HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=33",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=31",
"results": [
{
"id": "mp-1224067",
"created_at": "2022-09-04T14:39:06.888094Z",
"structure_string": "Hf1 Zr1 W4\n1.0\n0.000000 3.826465 3.826465\n3.826465 0.000000 3.826465\n3.826465 3.826465 0.000000\nHf Zr W\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Hf\n0.000000 0.000000 0.000000 Zr\n0.624984 0.624984 0.125048 W\n0.624984 0.125048 0.624984 W\n0.125048 0.624984 0.624984 W\n0.624984 0.624984 0.624984 W\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Hf",
"Zr",
"W"
],
"chemical_system": "Hf-W-Zr",
"density": 14.894430575145387,
"density_atomic": 0.05354612147637114,
"volume": 112.05293370590218,
"volume_molar": 11.246642322464856,
"formula_full": "Hf1 Zr1 W4",
"formula_reduced": "HfZrW4",
"formula_anonymous": "ABC4",
"energy": -71.291099,
"energy_per_atom": -11.881849833333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.291099,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.340000Z",
"spacegroup": 216
},
{
"id": "mp-1045799",
"created_at": "2022-09-04T14:39:06.447591Z",
"structure_string": "Co2 P8 O24\n1.0\n3.962712 6.401850 0.000000\n-3.962712 6.401850 0.000000\n0.000000 4.578715 8.992891\nCo P O\n2 8 24\ndirect\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.755273 0.262677 0.484983 P\n0.737323 0.244727 0.015017 P\n0.689324 0.665785 0.812072 P\n0.262677 0.755273 0.984983 P\n0.244727 0.737323 0.515017 P\n0.334215 0.310676 0.687928 P\n0.665785 0.689324 0.312072 P\n0.310676 0.334215 0.187928 P\n0.678610 0.455220 0.348249 O\n0.203759 0.338515 0.345979 O\n0.796241 0.661485 0.654021 O\n0.816525 0.334260 0.575596 O\n0.334260 0.816525 0.075596 O\n0.455220 0.678610 0.848249 O\n0.312174 0.165072 0.141549 O\n0.208345 0.550454 0.078472 O\n0.550454 0.208345 0.578472 O\n0.085435 0.906504 0.915288 O\n0.321390 0.544780 0.651751 O\n0.338515 0.203759 0.845979 O\n0.834928 0.687826 0.358451 O\n0.093496 0.914565 0.584712 O\n0.906504 0.085435 0.415288 O\n0.665740 0.183475 0.924404 O\n0.661485 0.796241 0.154021 O\n0.183475 0.665740 0.424404 O\n0.914565 0.093496 0.084712 O\n0.449546 0.791655 0.421528 O\n0.791655 0.449546 0.921528 O\n0.687826 0.834928 0.858451 O\n0.544780 0.321390 0.151751 O\n0.165072 0.312174 0.641549 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 2.728197010233478,
"density_atomic": 0.07451635237548627,
"volume": 456.275688706215,
"volume_molar": 8.081636537514026,
"formula_full": "Co2 P8 O24",
"formula_reduced": "Co(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -251.80115896,
"energy_per_atom": -7.40591644,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.03715896,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0135137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.443000Z",
"spacegroup": 15
},
{
"id": "mp-1233269",
"created_at": "2022-09-04T14:39:05.494613Z",
"structure_string": "Mg1 Cu1 P4 Ru2 O14\n1.0\n4.982862 -0.118641 0.274295\n-1.985673 -6.512673 0.312995\n-0.156315 0.235110 -8.566573\nMg Cu P Ru O\n1 1 4 2 14\ndirect\n0.903921 0.884155 0.648606 Mg\n0.025013 0.159412 0.383922 Cu\n0.381190 0.723795 0.835119 P\n0.600401 0.261655 0.188680 P\n0.993257 0.663178 0.292603 P\n0.004501 0.328702 0.724360 P\n0.499140 0.493357 0.508654 Ru\n0.990646 0.992110 0.011229 Ru\n0.108102 0.843899 0.199920 O\n0.879287 0.132945 0.803358 O\n0.499913 0.741313 0.671726 O\n0.500887 0.247214 0.355129 O\n0.231282 0.484815 0.848525 O\n0.758884 0.498126 0.173881 O\n0.149428 0.837241 0.830714 O\n0.823538 0.137673 0.181917 O\n0.207570 0.556531 0.347931 O\n0.801776 0.441950 0.667145 O\n0.599128 0.785413 0.972472 O\n0.376968 0.201715 0.052095 O\n0.178756 0.256328 0.596058 O\n0.833633 0.726623 0.432517 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Mg",
"Cu",
"P",
"Ru",
"O"
],
"chemical_system": "Cu-Mg-O-P-Ru",
"density": 3.793087881251875,
"density_atomic": 0.07878238134541792,
"volume": 279.250253981813,
"volume_molar": 7.644019712473766,
"formula_full": "Mg1 Cu1 P4 Ru2 O14",
"formula_reduced": "MgCuP4(RuO7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -162.08171932,
"energy_per_atom": -7.367350878181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.46371932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0003877,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.115000Z",
"spacegroup": 1
},
{
"id": "mp-1044485",
"created_at": "2022-09-04T14:39:06.914244Z",
"structure_string": "Pr2 Ti4 Zn2 O12\n1.0\n5.380510 0.000000 0.000000\n0.000000 5.640589 0.000000\n0.000000 0.000000 7.719763\nPr Ti Zn O\n2 4 2 12\ndirect\n0.014623 0.690084 0.000000 Pr\n0.514623 0.309916 0.500000 Pr\n0.004154 0.226868 0.748370 Ti\n0.004154 0.226868 0.251630 Ti\n0.504154 0.773132 0.248370 Ti\n0.504154 0.773132 0.751630 Ti\n0.506271 0.295721 0.000000 Zn\n0.006271 0.704279 0.500000 Zn\n0.078350 0.234012 0.500000 O\n0.203180 0.957755 0.797058 O\n0.203180 0.957755 0.202942 O\n0.306234 0.443118 0.194848 O\n0.306234 0.443118 0.805152 O\n0.373379 0.727366 0.500000 O\n0.578350 0.765988 0.000000 O\n0.703180 0.042245 0.702942 O\n0.703180 0.042245 0.297058 O\n0.806234 0.556882 0.694848 O\n0.806234 0.556882 0.305152 O\n0.873379 0.272634 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"Ti",
"Zn",
"O"
],
"chemical_system": "O-Pr-Ti-Zn",
"density": 5.642370967720281,
"density_atomic": 0.08536466279423859,
"volume": 234.2889826462225,
"volume_molar": 7.054606160063747,
"formula_full": "Pr2 Ti4 Zn2 O12",
"formula_reduced": "PrTi2ZnO6",
"formula_anonymous": "ABC2D6",
"energy": -165.98380523,
"energy_per_atom": -8.2991902615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.73980523,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.005638,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.853000Z",
"spacegroup": 31
},
{
"id": "mp-1223652",
"created_at": "2022-09-04T14:39:06.479586Z",
"structure_string": "In1 Hg1 Te2\n1.0\n7.808815 -2.452298 0.000000\n7.808815 2.452298 0.000000\n7.038689 0.000000 4.177105\nIn Hg Te\n1 1 2\ndirect\n0.499670 0.499670 0.499670 In\n0.004492 0.004492 0.004492 Hg\n0.873935 0.873935 0.873935 Te\n0.371903 0.371903 0.371903 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"In",
"Hg",
"Te"
],
"chemical_system": "Hg-In-Te",
"density": 5.92274708706879,
"density_atomic": 0.025003236306910658,
"volume": 159.97929031668744,
"volume_molar": 24.08544512429992,
"formula_full": "In1 Hg1 Te2",
"formula_reduced": "InHgTe2",
"formula_anonymous": "ABC2",
"energy": -10.79209983,
"energy_per_atom": -2.6980249575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.94809983,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001278,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.071000Z",
"spacegroup": 160
},
{
"id": "mp-1228577",
"created_at": "2022-09-04T14:39:06.554148Z",
"structure_string": "Ba4 Na2 Sr4 Sb6 O24\n1.0\n8.317112 0.000000 0.000000\n0.000000 8.317112 0.000000\n0.000000 0.000000 8.344057\nBa Na Sr Sb O\n4 2 4 6 24\ndirect\n0.249313 0.250687 0.250000 Ba\n0.750687 0.749313 0.250000 Ba\n0.749313 0.249313 0.750000 Ba\n0.250687 0.750687 0.750000 Ba\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.248605 0.748605 0.250000 Sr\n0.751395 0.251395 0.250000 Sr\n0.251395 0.248605 0.750000 Sr\n0.748605 0.751395 0.750000 Sr\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.499562 Sb\n0.000000 0.500000 0.999562 Sb\n0.000000 0.500000 0.500438 Sb\n0.500000 0.000000 0.000438 Sb\n0.500000 0.500000 0.229414 O\n0.000000 0.000000 0.729414 O\n0.500000 0.500000 0.770586 O\n0.000000 0.000000 0.270586 O\n0.230068 0.487490 0.502004 O\n0.769932 0.512510 0.502004 O\n0.730068 0.012510 0.002004 O\n0.269932 0.987490 0.002004 O\n0.487490 0.769932 0.497996 O\n0.512510 0.230068 0.497996 O\n0.012510 0.269932 0.997996 O\n0.987490 0.730068 0.997996 O\n0.249991 0.014422 0.504393 O\n0.750009 0.985578 0.504393 O\n0.749991 0.485578 0.004393 O\n0.250009 0.514422 0.004393 O\n0.014422 0.750009 0.495607 O\n0.985578 0.249991 0.495607 O\n0.485578 0.250009 0.995607 O\n0.514422 0.749991 0.995607 O\n0.500000 0.000000 0.250000 O\n0.000000 0.500000 0.750000 O\n0.000000 0.500000 0.250000 O\n0.500000 0.000000 0.750000 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Sr",
"Sb",
"O"
],
"chemical_system": "Ba-Na-O-Sb-Sr",
"density": 5.927341746993309,
"density_atomic": 0.06930070129107034,
"volume": 577.1947361974842,
"volume_molar": 8.689869868280795,
"formula_full": "Ba4 Na2 Sr4 Sb6 O24",
"formula_reduced": "Ba2NaSr2(SbO4)3",
"formula_anonymous": "AB2C2D3E12",
"energy": -261.85182271,
"energy_per_atom": -6.5462955677500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.36382271,
"band_gap": 1.6808,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002195,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.582000Z",
"spacegroup": 118
},
{
"id": "mp-1233722",
"created_at": "2022-09-04T14:39:05.990638Z",
"structure_string": "Y14 Mg1 Re2 O28\n1.0\n7.658557 0.005892 -0.025356\n7.668786 13.177088 -0.088059\n7.644590 8.756843 6.169277\nY Mg Re O\n14 1 2 28\ndirect\n0.043367 0.041779 0.952969 Y\n0.996926 0.490649 0.005933 Y\n0.508802 0.041392 0.949221 Y\n0.504629 0.262943 0.968022 Y\n0.507490 0.499006 0.998186 Y\n0.497898 0.274843 0.466428 Y\n0.018635 0.236750 0.017662 Y\n0.497368 0.736399 0.031769 Y\n0.998271 0.003736 0.498355 Y\n0.492966 0.750501 0.524947 Y\n0.022654 0.769630 0.958346 Y\n0.036221 0.236819 0.492793 Y\n0.037841 0.500545 0.508770 Y\n0.966005 0.763894 0.504401 Y\n0.776926 0.778690 0.224767 Mg\n0.499914 0.499561 0.500569 Re\n0.499683 0.998486 0.501172 Re\n0.146602 0.233500 0.136556 O\n0.135819 0.508513 0.123430 O\n0.125947 0.279936 0.586873 O\n0.436358 0.219881 0.368387 O\n0.090585 0.709736 0.165980 O\n0.608168 0.519217 0.108167 O\n0.147081 0.989288 0.140158 O\n0.405821 0.018006 0.842229 O\n0.223623 0.580363 0.529010 O\n0.398070 0.484893 0.401537 O\n0.629152 0.719297 0.194330 O\n0.852299 0.234970 0.400094 O\n0.135461 0.763865 0.606361 O\n0.375000 0.281495 0.828607 O\n0.698741 0.340721 0.548758 O\n0.621219 0.544189 0.548053 O\n0.575436 0.963534 0.165051 O\n0.880826 0.999614 0.871927 O\n0.419855 0.481966 0.877304 O\n0.174463 0.992378 0.600824 O\n0.492808 0.067784 0.300784 O\n0.878164 0.265041 0.871122 O\n0.862508 0.745483 0.387533 O\n0.586230 0.765588 0.642957 O\n0.809051 0.025620 0.383277 O\n0.442211 0.868003 0.763986 O\n0.871065 0.484053 0.878515 O\n0.839697 0.785775 0.858574 O\n",
"nsites": 45,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Re",
"O"
],
"chemical_system": "Mg-O-Re-Y",
"density": 5.515358632696043,
"density_atomic": 0.07153505053357437,
"volume": 629.0622522015223,
"volume_molar": 8.41844762124486,
"formula_full": "Y14 Mg1 Re2 O28",
"formula_reduced": "Y14Mg(ReO14)2",
"formula_anonymous": "AB2C14D28",
"energy": -414.83280249000006,
"energy_per_atom": -9.218506722,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -395.59680249,
"band_gap": 0.4382000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.576000Z",
"spacegroup": 1
},
{
"id": "mp-1639020",
"created_at": "2022-09-04T14:39:06.596099Z",
"structure_string": "Li12 Mn10 Sb2 O24\n1.0\n-2.786569 -4.762988 -0.400243\n-7.834682 4.583694 -0.000142\n-0.422551 -0.721929 -10.506685\nLi Mn Sb O\n12 10 2 24\ndirect\n0.745806 0.998271 0.716417 Li\n0.245543 0.497495 0.716477 Li\n0.254252 0.998286 0.283588 Li\n0.754390 0.497452 0.283493 Li\n0.750798 0.170580 0.284917 Li\n0.250720 0.670028 0.284953 Li\n0.249154 0.170636 0.715059 Li\n0.749289 0.670021 0.715077 Li\n0.749098 0.832114 0.287711 Li\n0.249183 0.331472 0.287882 Li\n0.250866 0.832014 0.712367 Li\n0.750738 0.331510 0.712067 Li\n0.999951 0.500165 0.500001 Mn\n0.999987 0.833245 0.500005 Mn\n0.999948 0.166340 0.499949 Mn\n0.500033 0.167396 0.999954 Mn\n0.500060 0.831589 0.000016 Mn\n0.499983 0.000004 0.500070 Mn\n0.500002 0.333163 0.499967 Mn\n0.500149 0.666358 0.499944 Mn\n0.999982 0.668551 0.000064 Mn\n0.000011 0.332205 0.999984 Mn\n0.000010 0.997528 0.999982 Sb\n0.499989 0.496781 0.999995 Sb\n0.907719 0.000306 0.390794 O\n0.407779 0.500171 0.390742 O\n0.092293 0.000324 0.609260 O\n0.592233 0.500151 0.609211 O\n0.707321 0.987940 0.900818 O\n0.207077 0.488095 0.901003 O\n0.292658 0.987945 0.099182 O\n0.793031 0.488093 0.098985 O\n0.185745 0.846820 0.890390 O\n0.684852 0.345819 0.890247 O\n0.814205 0.846869 0.109668 O\n0.315238 0.345786 0.109709 O\n0.166377 0.167885 0.898241 O\n0.666993 0.667208 0.898359 O\n0.833660 0.167920 0.101714 O\n0.333037 0.667167 0.101676 O\n0.599486 0.179345 0.616033 O\n0.099618 0.679371 0.616144 O\n0.400455 0.179309 0.383969 O\n0.900358 0.679414 0.383910 O\n0.601567 0.820158 0.614943 O\n0.101286 0.320263 0.614922 O\n0.398458 0.820189 0.385110 O\n0.898632 0.320249 0.385038 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Sb",
"O"
],
"chemical_system": "Li-Mn-O-Sb",
"density": 3.9993157394737215,
"density_atomic": 0.09173729316152038,
"volume": 523.2332276851375,
"volume_molar": 6.564550307143807,
"formula_full": "Li12 Mn10 Sb2 O24",
"formula_reduced": "Li6Mn5SbO12",
"formula_anonymous": "AB5C6D12",
"energy": -342.97431762,
"energy_per_atom": -7.145298283750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.80631762,
"band_gap": 0.5929000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.000943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.198000Z",
"spacegroup": 5
},
{
"id": "mp-1233122",
"created_at": "2022-09-04T14:39:06.610488Z",
"structure_string": "Sr2 Ca1 Ti6 N2 O11\n1.0\n-0.000238 3.637375 -0.000050\n-8.297568 1.818498 -0.015008\n-1.622714 -0.000256 9.953606\nSr Ca Ti N O\n2 1 6 2 11\ndirect\n0.522124 0.952150 0.811154 Sr\n0.451621 0.093219 0.293106 Sr\n0.725019 0.546945 0.959972 Ca\n0.108253 0.780094 0.124433 Ti\n0.174172 0.648197 0.395596 Ti\n0.205307 0.586139 0.695861 Ti\n0.777614 0.441298 0.267581 Ti\n0.837819 0.321075 0.585309 Ti\n0.893397 0.209462 0.971159 Ti\n0.227788 0.540914 0.211655 N\n0.857786 0.280805 0.134762 N\n0.063205 0.870088 0.285791 O\n0.119538 0.757704 0.569648 O\n0.156173 0.684488 0.852851 O\n0.617668 0.761261 0.068252 O\n0.707298 0.581966 0.422629 O\n0.749321 0.498127 0.728216 O\n0.295362 0.405977 0.571360 O\n0.360982 0.274285 0.910082 O\n0.872572 0.251591 0.411945 O\n0.930916 0.134623 0.696600 O\n0.003393 0.989604 0.986733 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"N",
"O"
],
"chemical_system": "Ca-N-O-Sr-Ti",
"density": 3.90424255761995,
"density_atomic": 0.07321190951687737,
"volume": 300.4975576402415,
"volume_molar": 8.225629955207944,
"formula_full": "Sr2 Ca1 Ti6 N2 O11",
"formula_reduced": "Sr2CaTi6N2O11",
"formula_anonymous": "AB2C2D6E11",
"energy": -190.86667314,
"energy_per_atom": -8.67575787,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.58767314,
"band_gap": 0.1051999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.817000Z",
"spacegroup": 8
},
{
"id": "mp-766100",
"created_at": "2022-09-04T14:39:05.744060Z",
"structure_string": "Mg2 Ti22 O40\n1.0\n10.046908 0.000000 0.000000\n0.000000 7.561047 0.000000\n0.000000 3.578312 9.975725\nMg Ti O\n2 22 40\ndirect\n0.250000 0.347535 0.771755 Mg\n0.750000 0.652465 0.228245 Mg\n0.941023 0.317647 0.726856 Ti\n0.558977 0.317647 0.726856 Ti\n0.750000 0.651623 0.729721 Ti\n0.060926 0.680976 0.774879 Ti\n0.439074 0.680976 0.774879 Ti\n0.560967 0.815426 0.976809 Ti\n0.560926 0.319024 0.225121 Ti\n0.939033 0.815426 0.976809 Ti\n0.939074 0.319024 0.225121 Ti\n0.250000 0.348377 0.270279 Ti\n0.250000 0.849758 0.020374 Ti\n0.750000 0.150242 0.979626 Ti\n0.058977 0.682353 0.273144 Ti\n0.060967 0.184574 0.023191 Ti\n0.441023 0.682353 0.273144 Ti\n0.439033 0.184574 0.023191 Ti\n0.938929 0.816633 0.474462 Ti\n0.561071 0.816633 0.474462 Ti\n0.250000 0.844666 0.523552 Ti\n0.750000 0.155334 0.476448 Ti\n0.061071 0.183367 0.525538 Ti\n0.438929 0.183367 0.525538 Ti\n0.385782 0.272590 0.659052 O\n0.114218 0.272590 0.659052 O\n0.930143 0.594396 0.638872 O\n0.569857 0.594396 0.638872 O\n0.750000 0.365784 0.800072 O\n0.250000 0.641573 0.698808 O\n0.066923 0.406669 0.859669 O\n0.433077 0.406669 0.859669 O\n0.620414 0.726020 0.838387 O\n0.879586 0.726020 0.838387 O\n0.379586 0.273980 0.161613 O\n0.120414 0.273980 0.161613 O\n0.120637 0.775188 0.911599 O\n0.379363 0.775188 0.911599 O\n0.569063 0.092803 0.889852 O\n0.930937 0.092803 0.889852 O\n0.933077 0.593331 0.140331 O\n0.566923 0.593331 0.140331 O\n0.750000 0.358427 0.301192 O\n0.750000 0.872051 0.044611 O\n0.250000 0.634216 0.199928 O\n0.250000 0.127949 0.955389 O\n0.069857 0.405604 0.361128 O\n0.430143 0.405604 0.361128 O\n0.069063 0.907197 0.110148 O\n0.430937 0.907197 0.110148 O\n0.614218 0.727410 0.340948 O\n0.620637 0.224812 0.088401 O\n0.879363 0.224812 0.088401 O\n0.885782 0.727410 0.340948 O\n0.380054 0.774117 0.411901 O\n0.119946 0.774117 0.411901 O\n0.569044 0.092706 0.390945 O\n0.930956 0.092706 0.390945 O\n0.750000 0.867200 0.549082 O\n0.250000 0.132800 0.450918 O\n0.069044 0.907294 0.609055 O\n0.430956 0.907294 0.609055 O\n0.619946 0.225883 0.588099 O\n0.880054 0.225883 0.588099 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"O"
],
"chemical_system": "Mg-O-Ti",
"density": 3.8163978593738355,
"density_atomic": 0.08445417861398187,
"volume": 757.8073820660478,
"volume_molar": 7.130660505888812,
"formula_full": "Mg2 Ti22 O40",
"formula_reduced": "MgTi11O20",
"formula_anonymous": "AB11C20",
"energy": -591.56556253,
"energy_per_atom": -9.24321191453125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -564.08556253,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0003248,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.292000Z",
"spacegroup": 11
},
{
"id": "mp-1027692",
"created_at": "2022-09-04T14:39:05.996161Z",
"structure_string": "Mo4 Se8\n1.0\n1.663474 -2.881222 0.000000\n1.663474 2.881222 0.000000\n0.000000 0.000000 40.902846\nMo Se\n4 8\ndirect\n0.666667 0.333333 0.905560 Mo\n0.666667 0.333333 0.283319 Mo\n0.333333 0.666667 0.716681 Mo\n0.333333 0.666667 0.094440 Mo\n0.333333 0.666667 0.946453 Se\n0.333333 0.666667 0.324212 Se\n0.666667 0.333333 0.757573 Se\n0.666667 0.333333 0.135332 Se\n0.333333 0.666667 0.864668 Se\n0.333333 0.666667 0.242427 Se\n0.666667 0.333333 0.675788 Se\n0.666667 0.333333 0.053547 Se\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mo",
"Se"
],
"chemical_system": "Mo-Se",
"density": 4.300580707076999,
"density_atomic": 0.03060588794222176,
"volume": 392.08141984489305,
"volume_molar": 19.676412497388363,
"formula_full": "Mo4 Se8",
"formula_reduced": "MoSe2",
"formula_anonymous": "AB2",
"energy": -83.20253316,
"energy_per_atom": -6.93354443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.42653316,
"band_gap": 2.1161000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000159,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.955000Z",
"spacegroup": 164
},
{
"id": "mp-1233033",
"created_at": "2022-09-04T14:39:07.153212Z",
"structure_string": "Ca1 P4 Br12 O4\n1.0\n5.862001 -0.341711 0.000315\n-0.391815 11.714923 0.026822\n-0.002267 0.025580 11.676384\nCa P Br O\n1 4 12 4\ndirect\n0.419451 0.014264 0.246396 Ca\n0.372112 0.329309 0.246711 P\n0.604126 0.686177 0.745751 P\n0.927988 0.184653 0.744398 P\n0.043804 0.748084 0.244398 P\n0.828317 0.668364 0.596740 Br\n0.910445 0.040538 0.247066 Br\n0.310025 0.827042 0.401822 Br\n0.701127 0.167508 0.894954 Br\n0.172591 0.360444 0.399022 Br\n0.826567 0.666488 0.895354 Br\n0.371119 0.528165 0.745172 Br\n0.698467 0.163746 0.595267 Br\n0.109737 0.029708 0.746737 Br\n0.173351 0.359883 0.093615 Br\n0.310092 0.831039 0.088062 Br\n0.655617 0.461755 0.245923 Br\n0.492547 0.793845 0.745787 O\n0.075461 0.293589 0.742290 O\n0.446032 0.210683 0.247500 O\n0.061444 0.622217 0.243434 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ca",
"P",
"Br",
"O"
],
"chemical_system": "Br-Ca-O-P",
"density": 2.4625750595181914,
"density_atomic": 0.026240693730470086,
"volume": 800.2837202286038,
"volume_molar": 22.949624815014822,
"formula_full": "Ca1 P4 Br12 O4",
"formula_reduced": "CaP4(Br3O)4",
"formula_anonymous": "AB4C4D12",
"energy": -92.44118286,
"energy_per_atom": -4.401961088571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.28518286,
"band_gap": 2.1948,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.030000Z",
"spacegroup": 6
}
]
}