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_gap_direct&page=12158",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12156",
"results": [
{
"id": "mp-561303",
"created_at": "2022-09-04T14:46:19.202553Z",
"structure_string": "Na2 Sb2 P4 S12\n1.0\n7.702840 0.000000 0.000000\n0.000000 6.642952 0.000000\n0.000000 0.567571 9.586998\nNa Sb P S\n2 2 4 12\ndirect\n0.534808 0.302716 0.507278 Na\n0.034808 0.697284 0.492722 Na\n0.252356 0.187679 0.983806 Sb\n0.752356 0.812321 0.016194 Sb\n0.835466 0.310137 0.818682 P\n0.050972 0.194251 0.685835 P\n0.550972 0.805749 0.314165 P\n0.335466 0.689863 0.181318 P\n0.949903 0.342302 0.013499 S\n0.128440 0.945120 0.811525 S\n0.951879 0.134672 0.503700 S\n0.451879 0.865328 0.496300 S\n0.237099 0.407660 0.700010 S\n0.628440 0.054880 0.188475 S\n0.643945 0.091188 0.826972 S\n0.741834 0.567880 0.730867 S\n0.143945 0.908812 0.173028 S\n0.241834 0.432120 0.269133 S\n0.449903 0.657698 0.986501 S\n0.737099 0.592340 0.299990 S\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Na",
"Sb",
"P",
"S"
],
"chemical_system": "Na-P-S-Sb",
"density": 2.701794823825686,
"density_atomic": 0.040769498336107116,
"volume": 490.56281819114736,
"volume_molar": 14.771191713846891,
"formula_full": "Na2 Sb2 P4 S12",
"formula_reduced": "NaSb(PS3)2",
"formula_anonymous": "ABC2D6",
"energy": -96.6037476,
"energy_per_atom": -4.83018738,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.5677476,
"band_gap": 2.1511,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024739,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.974000Z",
"spacegroup": 4
},
{
"id": "mp-1219955",
"created_at": "2022-09-04T14:46:19.204523Z",
"structure_string": "Pr2 Co5 Ni5\n1.0\n3.974403 0.000000 0.000000\n0.000000 4.983406 0.000000\n0.000000 0.000000 8.626412\nPr Co Ni\n2 5 5\ndirect\n0.000000 0.500000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.000000 0.500000 0.333792 Co\n0.000000 0.000000 0.833306 Co\n0.000000 0.000000 0.166694 Co\n0.000000 0.500000 0.666208 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.000000 Ni\n0.500000 0.750098 0.249997 Ni\n0.500000 0.249902 0.750003 Ni\n0.500000 0.249902 0.249997 Ni\n0.500000 0.750098 0.750003 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Pr",
"Co",
"Ni"
],
"chemical_system": "Co-Ni-Pr",
"density": 8.455010663981195,
"density_atomic": 0.0702348852132273,
"volume": 170.85526606285458,
"volume_molar": 8.574287181814677,
"formula_full": "Pr2 Co5 Ni5",
"formula_reduced": "Pr2(CoNi)5",
"formula_anonymous": "A2B5C5",
"energy": -75.18304544,
"energy_per_atom": -6.265253786666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.18304544,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.7419299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.400000Z",
"spacegroup": 47
},
{
"id": "mp-31150",
"created_at": "2022-09-04T14:46:19.212781Z",
"structure_string": "Sr8 Bi12\n1.0\n6.698854 0.000000 0.000000\n0.000000 6.895780 0.000000\n0.000000 0.000000 15.724758\nSr Bi\n8 12\ndirect\n0.941201 0.000000 0.250000 Sr\n0.558799 0.500000 0.250000 Sr\n0.058799 0.000000 0.750000 Sr\n0.441201 0.500000 0.750000 Sr\n0.750000 0.750000 0.000195 Sr\n0.750000 0.250000 0.499805 Sr\n0.250000 0.250000 0.999805 Sr\n0.250000 0.750000 0.500195 Sr\n0.750000 0.750000 0.429689 Bi\n0.750000 0.250000 0.070311 Bi\n0.250000 0.250000 0.570311 Bi\n0.250000 0.750000 0.929689 Bi\n0.421655 0.937281 0.154011 Bi\n0.421655 0.062719 0.345989 Bi\n0.078345 0.437281 0.345989 Bi\n0.078345 0.562719 0.154011 Bi\n0.578345 0.062719 0.845989 Bi\n0.578345 0.937281 0.654011 Bi\n0.921655 0.562719 0.654011 Bi\n0.921655 0.437281 0.845989 Bi\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Sr",
"Bi"
],
"chemical_system": "Bi-Sr",
"density": 7.335229188220557,
"density_atomic": 0.027533543975843768,
"volume": 726.3866946277154,
"volume_molar": 21.872014606196192,
"formula_full": "Sr8 Bi12",
"formula_reduced": "Sr2Bi3",
"formula_anonymous": "A2B3",
"energy": -74.28690441,
"energy_per_atom": -3.7143452205000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.28690441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007491,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.570000Z",
"spacegroup": 52
},
{
"id": "mp-12464",
"created_at": "2022-09-04T14:46:19.216298Z",
"structure_string": "Co2 Pd4 Se4\n1.0\n-2.521302 3.022107 5.322423\n2.521302 -3.022107 5.322423\n2.521302 3.022107 -5.322423\nCo Pd Se\n2 4 4\ndirect\n0.000000 0.750000 0.750000 Co\n0.000000 0.250000 0.250000 Co\n0.262957 0.887196 0.375761 Pd\n0.737043 0.112804 0.624239 Pd\n0.488565 0.612804 0.875761 Pd\n0.511435 0.387196 0.124239 Pd\n0.931374 0.641278 0.290096 Se\n0.068626 0.358722 0.709904 Se\n0.351182 0.141278 0.209904 Se\n0.648818 0.858722 0.790096 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Co",
"Pd",
"Se"
],
"chemical_system": "Co-Pd-Se",
"density": 8.796977584964893,
"density_atomic": 0.06164472455461047,
"volume": 162.21988292187268,
"volume_molar": 9.769109690262376,
"formula_full": "Co2 Pd4 Se4",
"formula_reduced": "Co(PdSe)2",
"formula_anonymous": "AB2C2",
"energy": -53.58978741,
"energy_per_atom": -5.358978741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.70178741,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.572000Z",
"spacegroup": 72
},
{
"id": "mp-977557",
"created_at": "2022-09-04T14:46:19.218626Z",
"structure_string": "Nd1 Cd1 Pd2\n1.0\n0.000000 3.470835 3.470835\n3.470835 0.000000 3.470835\n3.470835 3.470835 0.000000\nNd Cd Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nd",
"Cd",
"Pd"
],
"chemical_system": "Cd-Nd-Pd",
"density": 9.322798948893745,
"density_atomic": 0.04783305188091841,
"volume": 83.62418542638888,
"volume_molar": 12.58991538945136,
"formula_full": "Nd1 Cd1 Pd2",
"formula_reduced": "NdCdPd2",
"formula_anonymous": "ABC2",
"energy": -18.61774167,
"energy_per_atom": -4.6544354175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.61774167,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.080000Z",
"spacegroup": 225
},
{
"id": "mp-1208438",
"created_at": "2022-09-04T14:46:19.185722Z",
"structure_string": "V6 Pb10 O24\n1.0\n5.171135 -8.956668 0.000000\n5.171135 8.956668 0.000000\n0.000000 0.000000 7.476251\nV Pb O\n6 10 24\ndirect\n0.395806 0.016974 0.250000 V\n0.604194 0.983026 0.750000 V\n0.983026 0.378832 0.250000 V\n0.016974 0.621168 0.750000 V\n0.621168 0.604194 0.250000 V\n0.378832 0.395806 0.750000 V\n0.256827 0.251958 0.250000 Pb\n0.743173 0.748042 0.750000 Pb\n0.748042 0.004869 0.250000 Pb\n0.251958 0.995131 0.750000 Pb\n0.995131 0.743173 0.250000 Pb\n0.004869 0.256827 0.750000 Pb\n0.333333 0.666667 0.010054 Pb\n0.666667 0.333333 0.989946 Pb\n0.666667 0.333333 0.510054 Pb\n0.333333 0.666667 0.489946 Pb\n0.342868 0.082393 0.064040 O\n0.657132 0.917607 0.935960 O\n0.917607 0.260475 0.064040 O\n0.657132 0.917607 0.564040 O\n0.082393 0.739525 0.935960 O\n0.342868 0.082393 0.435960 O\n0.739525 0.657132 0.064040 O\n0.082393 0.739525 0.564040 O\n0.260475 0.342868 0.935960 O\n0.917607 0.260475 0.435960 O\n0.260475 0.342868 0.564040 O\n0.739525 0.657132 0.435960 O\n0.181780 0.487943 0.250000 O\n0.818220 0.512057 0.750000 O\n0.512057 0.693837 0.250000 O\n0.487943 0.306163 0.750000 O\n0.306163 0.818220 0.250000 O\n0.693837 0.181780 0.750000 O\n0.595592 0.104696 0.250000 O\n0.404408 0.895304 0.750000 O\n0.895304 0.490896 0.250000 O\n0.104696 0.509104 0.750000 O\n0.509104 0.404408 0.250000 O\n0.490896 0.595592 0.750000 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"V",
"Pb",
"O"
],
"chemical_system": "O-Pb-V",
"density": 6.621693756104972,
"density_atomic": 0.057758215924232435,
"volume": 692.5421666845152,
"volume_molar": 10.426466025023833,
"formula_full": "V6 Pb10 O24",
"formula_reduced": "V3Pb5O12",
"formula_anonymous": "A3B5C12",
"energy": -290.26113802,
"energy_per_atom": -7.256528450499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -263.57313802,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0030114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.029000Z",
"spacegroup": 176
},
{
"id": "mp-1247394",
"created_at": "2022-09-04T14:46:19.198722Z",
"structure_string": "Mn4 Ru2 N6\n1.0\n5.184282 -0.192845 0.000000\n-2.757996 4.778377 0.000000\n0.000000 0.000000 4.923413\nMn Ru N\n4 2 6\ndirect\n0.357456 0.385561 0.520203 Mn\n0.642544 0.028105 0.520203 Mn\n0.642544 0.614439 0.020203 Mn\n0.357456 0.971895 0.020203 Mn\n0.000000 0.642146 0.442935 Ru\n0.000000 0.357854 0.942935 Ru\n0.331352 0.274588 0.881429 N\n0.668648 0.943235 0.881429 N\n0.668648 0.725412 0.381429 N\n0.331352 0.056765 0.381429 N\n0.000000 0.711528 0.841802 N\n0.000000 0.288472 0.341802 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"Ru",
"N"
],
"chemical_system": "Mn-N-Ru",
"density": 7.039343405829298,
"density_atomic": 0.10054762700706743,
"volume": 119.34642673522795,
"volume_molar": 5.98934150835475,
"formula_full": "Mn4 Ru2 N6",
"formula_reduced": "Mn2RuN3",
"formula_anonymous": "AB2C3",
"energy": -107.88742632,
"energy_per_atom": -8.99061886,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.72142632,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6844934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.480000Z",
"spacegroup": 36
},
{
"id": "mp-772955",
"created_at": "2022-09-04T14:46:19.223632Z",
"structure_string": "Ba8 La4 Cl28\n1.0\n16.010805 0.000000 0.000000\n0.000000 7.076656 0.000000\n0.000000 0.168828 10.797675\nBa La Cl\n8 4 28\ndirect\n0.221096 0.730605 0.050362 Ba\n0.561747 0.731386 0.175736 Ba\n0.061747 0.268614 0.324264 Ba\n0.721096 0.269395 0.449638 Ba\n0.278904 0.730605 0.550362 Ba\n0.938253 0.731386 0.675736 Ba\n0.438253 0.268614 0.824264 Ba\n0.778904 0.269395 0.949638 Ba\n0.873572 0.780924 0.217426 La\n0.373572 0.219076 0.282574 La\n0.626428 0.780924 0.717426 La\n0.126428 0.219076 0.782574 La\n0.141838 0.296739 0.037445 Cl\n0.396533 0.995460 0.066243 Cl\n0.396163 0.493631 0.079677 Cl\n0.928931 0.140558 0.123355 Cl\n0.740157 0.505418 0.195291 Cl\n0.724058 0.003535 0.205610 Cl\n0.044807 0.697426 0.212534 Cl\n0.544807 0.302574 0.287466 Cl\n0.224058 0.996465 0.294390 Cl\n0.240157 0.494582 0.304709 Cl\n0.428931 0.859442 0.376645 Cl\n0.896163 0.506369 0.420323 Cl\n0.896533 0.004540 0.433757 Cl\n0.641838 0.703261 0.462555 Cl\n0.358162 0.296739 0.537445 Cl\n0.103467 0.995460 0.566243 Cl\n0.103837 0.493631 0.579677 Cl\n0.571069 0.140558 0.623355 Cl\n0.759843 0.505418 0.695291 Cl\n0.775942 0.003535 0.705610 Cl\n0.455193 0.697426 0.712534 Cl\n0.955193 0.302574 0.787466 Cl\n0.275942 0.996465 0.794390 Cl\n0.259843 0.494582 0.804709 Cl\n0.071069 0.859442 0.876645 Cl\n0.603837 0.506369 0.920323 Cl\n0.603467 0.004540 0.933757 Cl\n0.858162 0.703261 0.962555 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ba",
"La",
"Cl"
],
"chemical_system": "Ba-Cl-La",
"density": 3.5926814940628815,
"density_atomic": 0.03269553791375299,
"volume": 1223.4085307149658,
"volume_molar": 18.41884594737577,
"formula_full": "Ba8 La4 Cl28",
"formula_reduced": "Ba2LaCl7",
"formula_anonymous": "AB2C7",
"energy": -203.49849324,
"energy_per_atom": -5.087462330999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.30649324,
"band_gap": 4.1371,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010134,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.257000Z",
"spacegroup": 14
},
{
"id": "mp-767716",
"created_at": "2022-09-04T14:46:19.239969Z",
"structure_string": "Li4 V4 Si12 O32\n1.0\n12.801433 0.000000 0.000000\n0.000000 7.153546 0.000000\n0.000000 3.618133 6.812162\nLi V Si O\n4 4 12 32\ndirect\n0.178855 0.884594 0.942459 Li\n0.321145 0.884594 0.442459 Li\n0.678855 0.115406 0.557541 Li\n0.821145 0.115406 0.057541 Li\n0.031610 0.898598 0.238373 V\n0.531610 0.101402 0.261627 V\n0.468390 0.898598 0.738373 V\n0.968390 0.101402 0.761627 V\n0.843491 0.674196 0.042660 Si\n0.910427 0.227699 0.376469 Si\n0.121571 0.418231 0.319199 Si\n0.656509 0.674196 0.542660 Si\n0.410427 0.772301 0.123531 Si\n0.621571 0.581769 0.180801 Si\n0.378429 0.418231 0.819199 Si\n0.589573 0.227699 0.876469 Si\n0.343491 0.325804 0.457340 Si\n0.089573 0.772301 0.623531 Si\n0.878429 0.581769 0.680801 Si\n0.156509 0.325804 0.957340 Si\n0.429651 0.890234 0.254165 O\n0.618416 0.639187 0.360824 O\n0.118416 0.360813 0.139176 O\n0.929651 0.109766 0.245835 O\n0.716552 0.704307 0.026768 O\n0.353065 0.908393 0.911684 O\n0.094042 0.123022 0.960163 O\n0.905958 0.876978 0.039837 O\n0.855744 0.457646 0.248224 O\n0.112528 0.673275 0.217634 O\n0.518886 0.704542 0.041156 O\n0.018886 0.295458 0.458844 O\n0.146935 0.908393 0.411684 O\n0.783448 0.704307 0.526768 O\n0.612528 0.326725 0.282366 O\n0.355744 0.542354 0.251776 O\n0.594042 0.876978 0.539837 O\n0.405958 0.123022 0.460163 O\n0.387472 0.673275 0.717634 O\n0.644256 0.457646 0.748224 O\n0.216552 0.295693 0.473232 O\n0.853065 0.091607 0.588316 O\n0.981114 0.704542 0.541156 O\n0.481114 0.295458 0.958844 O\n0.144256 0.542354 0.751776 O\n0.887472 0.326725 0.782366 O\n0.283448 0.295693 0.973232 O\n0.646935 0.091607 0.088316 O\n0.070349 0.890234 0.754165 O\n0.881584 0.639187 0.860824 O\n0.381584 0.360813 0.639176 O\n0.570349 0.109766 0.745835 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.87623078725364,
"density_atomic": 0.08335629722039886,
"volume": 623.8280937852721,
"volume_molar": 7.224578059264212,
"formula_full": "Li4 V4 Si12 O32",
"formula_reduced": "LiVSi3O8",
"formula_anonymous": "ABC3D8",
"energy": -421.86312857,
"energy_per_atom": -8.1127524725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.07912857,
"band_gap": 2.9934000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9996674,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.174000Z",
"spacegroup": 14
},
{
"id": "mp-22645",
"created_at": "2022-09-04T14:46:19.249246Z",
"structure_string": "Pr4 Sn4 Pd4\n1.0\n4.739409 0.000000 0.000000\n0.000000 7.601837 0.000000\n0.000000 0.000000 8.069035\nPr Sn Pd\n4 4 4\ndirect\n0.250000 0.486914 0.700584 Pr\n0.750000 0.513086 0.299416 Pr\n0.250000 0.986914 0.799416 Pr\n0.750000 0.013086 0.200584 Pr\n0.250000 0.813775 0.413200 Sn\n0.750000 0.686225 0.913200 Sn\n0.250000 0.313775 0.086800 Sn\n0.750000 0.186225 0.586800 Sn\n0.750000 0.300051 0.913936 Pd\n0.250000 0.199949 0.413936 Pd\n0.750000 0.800051 0.586064 Pd\n0.250000 0.699949 0.086064 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Pr",
"Sn",
"Pd"
],
"chemical_system": "Pd-Pr-Sn",
"density": 8.363161932713565,
"density_atomic": 0.041277834431687165,
"volume": 290.7129253560873,
"volume_molar": 14.589284643714423,
"formula_full": "Pr4 Sn4 Pd4",
"formula_reduced": "PrSnPd",
"formula_anonymous": "ABC",
"energy": -66.65393579,
"energy_per_atom": -5.554494649166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.65393579,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026477,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.010000Z",
"spacegroup": 62
},
{
"id": "mp-1068827",
"created_at": "2022-09-04T14:46:19.254447Z",
"structure_string": "Tb1 Si3 Rh1\n1.0\n-2.087653 2.087653 4.903498\n2.087653 -2.087653 4.903498\n2.087653 2.087653 -4.903498\nTb Si Rh\n1 3 1\ndirect\n0.998674 0.998674 0.000000 Tb\n0.414728 0.414728 0.000000 Si\n0.263925 0.763925 0.500000 Si\n0.763925 0.263925 0.500000 Si\n0.652748 0.652748 0.000000 Rh\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Tb",
"Si",
"Rh"
],
"chemical_system": "Rh-Si-Tb",
"density": 6.722831112869901,
"density_atomic": 0.05849077592896855,
"volume": 85.48356421313373,
"volume_molar": 10.2958811271598,
"formula_full": "Tb1 Si3 Rh1",
"formula_reduced": "TbSi3Rh",
"formula_anonymous": "ABC3",
"energy": -32.16142753,
"energy_per_atom": -6.4322855059999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.16142753,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.09e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.745000Z",
"spacegroup": 107
},
{
"id": "mp-777104",
"created_at": "2022-09-04T14:46:19.223082Z",
"structure_string": "Li8 Cr4 P16 O48\n1.0\n11.151719 0.000000 0.000000\n0.000000 7.935457 0.000000\n0.000000 1.836215 12.441207\nLi Cr P O\n8 4 16 48\ndirect\n0.875807 0.543355 0.216971 Li\n0.375807 0.456645 0.283029 Li\n0.038945 0.413969 0.428566 Li\n0.538945 0.586031 0.071434 Li\n0.461055 0.413969 0.928566 Li\n0.961055 0.586031 0.571434 Li\n0.624193 0.543355 0.716971 Li\n0.124193 0.456645 0.783029 Li\n0.739446 0.022218 0.682015 Cr\n0.239446 0.977782 0.817985 Cr\n0.760554 0.022218 0.182015 Cr\n0.260554 0.977782 0.317985 Cr\n0.260170 0.935167 0.067554 P\n0.622274 0.631934 0.291197 P\n0.235071 0.573754 0.011063 P\n0.735071 0.426246 0.488937 P\n0.739830 0.064833 0.932446 P\n0.122274 0.368066 0.208803 P\n0.956714 0.978879 0.825322 P\n0.456714 0.021121 0.674678 P\n0.760170 0.064833 0.432446 P\n0.239830 0.935167 0.567554 P\n0.543286 0.978879 0.325322 P\n0.043286 0.021121 0.174678 P\n0.877726 0.631934 0.791197 P\n0.264929 0.573754 0.511063 P\n0.764929 0.426246 0.988937 P\n0.377726 0.368066 0.708803 P\n0.206651 0.750084 0.055690 O\n0.639380 0.542768 0.413900 O\n0.546223 0.523319 0.228125 O\n0.864797 0.477169 0.462960 O\n0.693638 0.421716 0.602296 O\n0.364797 0.522831 0.037040 O\n0.258699 0.302330 0.753828 O\n0.468227 0.216924 0.690826 O\n0.046223 0.476681 0.271875 O\n0.670805 0.073832 0.829099 O\n0.318871 0.011455 0.964177 O\n0.139380 0.457232 0.086100 O\n0.706651 0.249916 0.444310 O\n0.073849 0.034793 0.864806 O\n0.862292 0.961097 0.923127 O\n0.905005 0.085800 0.727263 O\n0.405005 0.914200 0.772737 O\n0.806362 0.421716 0.102296 O\n0.362292 0.038903 0.576873 O\n0.573849 0.965207 0.635194 O\n0.241301 0.302330 0.253828 O\n0.031773 0.216924 0.190826 O\n0.818871 0.988545 0.535823 O\n0.170805 0.926168 0.670901 O\n0.829195 0.073832 0.329099 O\n0.181129 0.011455 0.464177 O\n0.968227 0.783076 0.809174 O\n0.758699 0.697670 0.746172 O\n0.426151 0.034793 0.364806 O\n0.637708 0.961097 0.423127 O\n0.193638 0.578284 0.897704 O\n0.594995 0.085800 0.227263 O\n0.094995 0.914200 0.272737 O\n0.137708 0.038903 0.076873 O\n0.926151 0.965207 0.135194 O\n0.293349 0.750084 0.555690 O\n0.860620 0.542768 0.913900 O\n0.681129 0.988545 0.035823 O\n0.329195 0.926168 0.170901 O\n0.953777 0.523319 0.728125 O\n0.531773 0.783076 0.309174 O\n0.741301 0.697670 0.246172 O\n0.635203 0.477169 0.962960 O\n0.306362 0.578284 0.397704 O\n0.135203 0.522831 0.537040 O\n0.453777 0.476681 0.771875 O\n0.360620 0.457232 0.586100 O\n0.793349 0.249916 0.944310 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.303191244660656,
"density_atomic": 0.06902991140253469,
"volume": 1100.9720055530795,
"volume_molar": 8.723958408237035,
"formula_full": "Li8 Cr4 P16 O48",
"formula_reduced": "Li2Cr(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -573.5402889,
"energy_per_atom": -7.54658274868421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -532.5682889,
"band_gap": 3.4608,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9976287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.681000Z",
"spacegroup": 14
}
]
}