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=-energy_above_hull&page=4",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=2",
"results": [
{
"id": "mp-554766",
"created_at": "2022-09-04T14:40:10.382874Z",
"structure_string": "Ag2 P2 Xe4 F20\n1.0\n-4.338709 4.338709 6.397068\n4.338709 -4.338709 6.397068\n4.338709 4.338709 -6.397068\nAg P Xe F\n2 2 4 20\ndirect\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 P\n0.500000 0.500000 0.000000 P\n0.000000 0.500000 0.000000 Xe\n0.500000 0.500000 0.500000 Xe\n0.000000 0.000000 0.500000 Xe\n0.500000 0.000000 0.000000 Xe\n0.172914 0.077517 0.250431 F\n0.327086 0.577517 0.904603 F\n0.966918 0.237622 0.500000 F\n0.762378 0.262378 0.729296 F\n0.466918 0.966918 0.729296 F\n0.737622 0.466918 0.500000 F\n0.533082 0.033082 0.270704 F\n0.672914 0.422483 0.095397 F\n0.237622 0.737622 0.270704 F\n0.262378 0.533082 0.500000 F\n0.422483 0.327086 0.749569 F\n0.922483 0.172914 0.095397 F\n0.371939 0.371939 0.000000 F\n0.871939 0.871939 0.000000 F\n0.628061 0.628061 0.000000 F\n0.577517 0.672914 0.250431 F\n0.077517 0.827086 0.904603 F\n0.128061 0.128061 0.000000 F\n0.033082 0.762378 0.500000 F\n0.827086 0.922483 0.749569 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ag",
"P",
"Xe",
"F"
],
"chemical_system": "Ag-F-P-Xe",
"density": 4.077624378521106,
"density_atomic": 0.0581294250439005,
"volume": 481.6837596252473,
"volume_molar": 10.359883579533015,
"formula_full": "Ag2 P2 Xe4 F20",
"formula_reduced": "AgP(XeF5)2",
"formula_anonymous": "ABC2D10",
"energy": -105.36914793,
"energy_per_atom": -3.763183854642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.12914793,
"band_gap": 1.3266,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.173000Z",
"spacegroup": 140
},
{
"id": "mp-1237474",
"created_at": "2022-09-04T14:40:10.539298Z",
"structure_string": "Li3 Sb1 F6\n1.0\n-2.242240 -4.209521 1.741001\n-3.380040 4.792171 -2.569788\n-0.544462 3.096259 -6.663931\nLi Sb F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Sb\n0.990272 0.497085 0.722040 F\n0.009728 0.502915 0.277960 F\n0.792742 0.856208 0.723578 F\n0.207258 0.143792 0.276422 F\n0.452924 0.832999 0.923547 F\n0.547076 0.167001 0.076453 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Sb",
"F"
],
"chemical_system": "F-Li-Sb",
"density": 3.3023698215184685,
"density_atomic": 0.07751128692770266,
"volume": 129.0134688297374,
"volume_molar": 7.769372692285511,
"formula_full": "Li3 Sb1 F6",
"formula_reduced": "Li3SbF6",
"formula_anonymous": "AB3C6",
"energy": -49.53483058,
"energy_per_atom": -4.953483058,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.76283058,
"band_gap": 3.664,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.73e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.836000Z",
"spacegroup": 2
},
{
"id": "mp-1100607",
"created_at": "2022-09-04T14:40:10.548528Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.901921 0.000000 0.000000\n0.000000 9.782104 0.000000\n0.000000 1.848896 10.109435\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.996232 0.243945 Li\n0.500000 0.003402 0.754189 Li\n0.000000 0.754752 0.357141 Li\n0.000000 0.740606 0.891593 Li\n0.500000 0.495592 0.492277 Li\n0.500000 0.497820 0.008725 Li\n0.000000 0.254870 0.127535 Li\n0.000000 0.252581 0.623442 Li\n0.500000 0.750394 0.128808 Li\n0.000000 0.990396 0.007393 Mn\n0.500000 0.750354 0.626253 Mn\n0.000000 0.007391 0.496036 Co\n0.000000 0.517163 0.236148 Co\n0.000000 0.494483 0.752805 Co\n0.500000 0.259036 0.371181 Co\n0.500000 0.248024 0.874222 Co\n0.500000 0.109869 0.052675 O\n0.500000 0.116021 0.557035 O\n0.000000 0.886461 0.174241 O\n0.000000 0.862112 0.679422 O\n0.500000 0.615454 0.310833 O\n0.500000 0.628306 0.798017 O\n0.000000 0.367057 0.931520 O\n0.000000 0.370167 0.430014 O\n0.500000 0.877364 0.452655 O\n0.500000 0.887995 0.944897 O\n0.000000 0.640537 0.571794 O\n0.000000 0.615537 0.070216 O\n0.500000 0.376774 0.693227 O\n0.500000 0.379605 0.195670 O\n0.000000 0.132637 0.320217 O\n0.000000 0.121009 0.825872 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.183536182085627,
"density_atomic": 0.11150779628045857,
"volume": 286.97544985567896,
"volume_molar": 5.4006454802975625,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.95169249,
"energy_per_atom": -6.4984903903125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.43369249,
"band_gap": 0.1217999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.999952,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.843000Z",
"spacegroup": 6
},
{
"id": "mp-1226590",
"created_at": "2022-09-04T14:40:09.915331Z",
"structure_string": "Er12 Ge22\n1.0\n0.000000 -0.004644 4.038547\n4.108295 0.000000 0.000000\n-2.054148 43.635176 -0.043410\nEr Ge\n12 22\ndirect\n0.255193 0.646453 0.292905 Er\n0.254975 0.313206 0.626414 Er\n0.277941 0.979677 0.959354 Er\n0.777930 0.020358 0.040716 Er\n0.737627 0.687891 0.375781 Er\n0.738258 0.354601 0.709203 Er\n0.738274 0.609310 0.218620 Er\n0.737729 0.276051 0.552102 Er\n0.742101 0.941914 0.883828 Er\n0.241317 0.058219 0.116439 Er\n0.243269 0.724028 0.448057 Er\n0.244212 0.390577 0.781153 Er\n0.741091 0.553922 0.107844 Ge\n0.743413 0.216795 0.433588 Ge\n0.744942 0.882892 0.765785 Ge\n0.238854 0.116490 0.232979 Ge\n0.237538 0.782687 0.565375 Ge\n0.240930 0.445930 0.891860 Ge\n0.247796 0.534477 0.068955 Ge\n0.239453 0.196740 0.393481 Ge\n0.240749 0.863091 0.726181 Ge\n0.748515 0.135533 0.271067 Ge\n0.745532 0.802034 0.604068 Ge\n0.749098 0.465473 0.930945 Ge\n0.243586 0.583502 0.167005 Ge\n0.236046 0.250040 0.500080 Ge\n0.241757 0.916523 0.833045 Ge\n0.744743 0.083499 0.167000 Ge\n0.750117 0.750068 0.500135 Ge\n0.749989 0.416511 0.833021 Ge\n0.864255 0.163956 0.327913 Ge\n0.865636 0.830610 0.661218 Ge\n0.802813 0.492903 0.985808 Ge\n0.304322 0.507105 0.014209 Ge\n",
"nsites": 34,
"nelements": 2,
"elements": [
"Er",
"Ge"
],
"chemical_system": "Er-Ge",
"density": 8.269019510666125,
"density_atomic": 0.04696300946190056,
"volume": 723.9740465862394,
"volume_molar": 12.823157691556268,
"formula_full": "Er12 Ge22",
"formula_reduced": "Er6Ge11",
"formula_anonymous": "A6B11",
"energy": -175.96510729,
"energy_per_atom": -5.175444332058824,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.96510729,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.832000Z",
"spacegroup": 8
},
{
"id": "mp-1221963",
"created_at": "2022-09-04T14:40:09.922722Z",
"structure_string": "Mg1 Be1 B1\n1.0\n0.000000 2.615077 2.615077\n2.615077 0.000000 2.615077\n2.615077 2.615077 0.000000\nMg Be B\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Be\n0.000000 0.000000 0.000000 B\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Mg",
"Be",
"B"
],
"chemical_system": "B-Be-Mg",
"density": 2.0487156942341187,
"density_atomic": 0.08387602026407488,
"volume": 35.767076102976915,
"volume_molar": 7.179812228858642,
"formula_full": "Mg1 Be1 B1",
"formula_reduced": "MgBeB",
"formula_anonymous": "ABC",
"energy": -10.76582691,
"energy_per_atom": -3.5886089699999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.76582691,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045311,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.339000Z",
"spacegroup": 216
},
{
"id": "mp-1030675",
"created_at": "2022-09-04T14:40:09.924251Z",
"structure_string": "Na1 Mg6 C1 O8\n1.0\n8.230734 0.000000 0.000000\n-0.000000 4.324168 0.000000\n0.000000 0.000000 4.324168\nNa Mg C O\n1 6 1 8\ndirect\n-0.000000 0.000000 -0.000000 Na\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250436 -0.000000 0.500000 Mg\n0.749564 0.000000 0.500000 Mg\n0.250436 0.500000 -0.000000 Mg\n0.749564 0.500000 0.000000 Mg\n0.500000 0.000000 -0.000000 C\n0.298853 0.000000 0.000000 O\n0.701147 -0.000000 -0.000000 O\n0.252673 0.500000 0.500000 O\n0.747327 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"Mg",
"C",
"O"
],
"chemical_system": "C-Mg-Na-O",
"density": 3.3321059738664096,
"density_atomic": 0.10396240056380289,
"volume": 153.90179442981042,
"volume_molar": 5.7926141829556395,
"formula_full": "Na1 Mg6 C1 O8",
"formula_reduced": "NaMg6CO8",
"formula_anonymous": "ABC6D8",
"energy": -95.08305935,
"energy_per_atom": -5.942691209375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.58705935,
"band_gap": 1.2165999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1104641,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.973000Z",
"spacegroup": 123
},
{
"id": "mp-1036049",
"created_at": "2022-09-04T14:40:09.928849Z",
"structure_string": "Y1 Mg14 Ni1 O16\n1.0\n8.690841 0.000000 0.000000\n0.000000 8.690841 0.000000\n0.000000 0.000000 4.312470\nY Mg Ni O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.265348 0.000000 0.500000 Mg\n0.734652 0.000000 0.500000 Mg\n0.256801 0.500000 0.500000 Mg\n0.743199 0.500000 0.500000 Mg\n0.000000 0.265348 0.500000 Mg\n0.500000 0.256801 0.500000 Mg\n0.000000 0.734652 0.500000 Mg\n0.500000 0.743199 0.500000 Mg\n0.262199 0.262199 0.000000 Mg\n0.737801 0.262199 0.000000 Mg\n0.262199 0.737801 0.000000 Mg\n0.737801 0.737801 0.000000 Mg\n0.500000 0.500000 0.000000 Ni\n0.000000 0.257592 0.000000 O\n0.500000 0.235451 0.000000 O\n0.000000 0.742408 0.000000 O\n0.500000 0.764549 0.000000 O\n0.249474 0.249474 0.500000 O\n0.750526 0.249474 0.500000 O\n0.249474 0.750526 0.500000 O\n0.750526 0.750526 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.257592 0.000000 0.000000 O\n0.742408 0.000000 0.000000 O\n0.235451 0.500000 0.000000 O\n0.764549 0.500000 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Ni",
"O"
],
"chemical_system": "Mg-Ni-O-Y",
"density": 3.792192744400392,
"density_atomic": 0.09824269835298907,
"volume": 325.72395237988076,
"volume_molar": 6.129860906672434,
"formula_full": "Y1 Mg14 Ni1 O16",
"formula_reduced": "YMg14NiO16",
"formula_anonymous": "ABC14D16",
"energy": -206.76023944,
"energy_per_atom": -6.4612574825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.22723944,
"band_gap": 0.8548,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.001081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.491000Z",
"spacegroup": 123
},
{
"id": "mp-774658",
"created_at": "2022-09-04T14:40:09.932089Z",
"structure_string": "Li6 Sn6 P6 O24\n1.0\n5.356706 -7.276371 0.000000\n5.356706 7.276371 0.000000\n-4.527277 0.000000 7.819440\nLi Sn P O\n6 6 6 24\ndirect\n0.887723 0.132492 0.722028 Li\n0.418776 0.216365 0.611757 Li\n0.611757 0.418776 0.216365 Li\n0.132492 0.722028 0.887723 Li\n0.216365 0.611757 0.418776 Li\n0.722028 0.887723 0.132492 Li\n0.445758 0.055199 0.223076 Sn\n0.773922 0.541554 0.938793 Sn\n0.055199 0.223076 0.445758 Sn\n0.938793 0.773922 0.541554 Sn\n0.223076 0.445758 0.055199 Sn\n0.541554 0.938793 0.773922 Sn\n0.278467 0.105790 0.862316 P\n0.786383 0.381341 0.582517 P\n0.862316 0.278467 0.105790 P\n0.381341 0.582517 0.786383 P\n0.582517 0.786383 0.381341 P\n0.105790 0.862316 0.278467 P\n0.901666 0.255981 0.946259 O\n0.388605 0.105658 0.758028 O\n0.103328 0.100115 0.760231 O\n0.895123 0.274933 0.590150 O\n0.273161 0.035974 0.375097 O\n0.760231 0.103328 0.100115 O\n0.660537 0.327578 0.664317 O\n0.681741 0.342658 0.394798 O\n0.342658 0.394798 0.681741 O\n0.906284 0.575366 0.690568 O\n0.758028 0.388605 0.105658 O\n0.575366 0.690568 0.906284 O\n0.375097 0.273161 0.035974 O\n0.274933 0.590150 0.895123 O\n0.035974 0.375097 0.273161 O\n0.664317 0.660537 0.327578 O\n0.327578 0.664317 0.660537 O\n0.394798 0.681741 0.342658 O\n0.690568 0.906284 0.575366 O\n0.255981 0.946259 0.901666 O\n0.946259 0.901666 0.255981 O\n0.105658 0.758028 0.388605 O\n0.590150 0.895123 0.274933 O\n0.100115 0.760231 0.103328 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.606048679708232,
"density_atomic": 0.06890186825614636,
"volume": 609.5625715671855,
"volume_molar": 8.740170495250393,
"formula_full": "Li6 Sn6 P6 O24",
"formula_reduced": "LiSnPO4",
"formula_anonymous": "ABCD4",
"energy": -287.34988329,
"energy_per_atom": -6.841663887857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.86188329,
"band_gap": 3.215,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.122000Z",
"spacegroup": 146
},
{
"id": "mp-1516633",
"created_at": "2022-09-04T14:40:09.935627Z",
"structure_string": "Na2 Ca2 Ce2 Bi2 O12\n1.0\n5.896131 0.000000 -0.000000\n0.000000 5.896131 -0.000000\n-0.000000 0.000000 8.642163\nNa Ca Ce Bi O\n2 2 2 2 12\ndirect\n0.500000 -0.000000 0.250000 Na\n0.000000 0.500000 0.750000 Na\n0.000000 0.500000 0.250000 Ca\n0.500000 -0.000000 0.750000 Ca\n0.000000 -0.000000 0.500000 Ce\n0.500000 0.500000 -0.000000 Ce\n0.000000 -0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.000000 -0.000000 0.245330 O\n0.500000 0.500000 0.254670 O\n0.000000 -0.000000 0.754670 O\n0.500000 0.500000 0.745330 O\n0.321310 0.166400 0.983488 O\n0.678690 0.833600 0.983488 O\n0.833600 0.321310 0.016512 O\n0.166400 0.678690 0.016512 O\n0.821310 0.333600 0.483488 O\n0.178690 0.666400 0.483488 O\n0.333600 0.178690 0.516512 O\n0.666400 0.821310 0.516512 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Ce",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Ce-Na-O",
"density": 5.617244848003391,
"density_atomic": 0.06656919331163616,
"volume": 300.4392723578947,
"volume_molar": 9.046437939856094,
"formula_full": "Na2 Ca2 Ce2 Bi2 O12",
"formula_reduced": "NaCaCeBiO6",
"formula_anonymous": "ABCDE6",
"energy": -136.49379485,
"energy_per_atom": -6.8246897425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.24979485,
"band_gap": 1.541,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.040000Z",
"spacegroup": 118
},
{
"id": "mp-1233062",
"created_at": "2022-09-04T14:40:09.938214Z",
"structure_string": "Ba1 Mg1 Al3 P2 H2 O14\n1.0\n5.365258 3.576237 -3.427399\n-5.208936 3.317506 3.444490\n0.318044 -0.024207 7.288904\nBa Mg Al P H O\n1 1 3 2 2 14\ndirect\n0.143486 0.084586 0.005006 Ba\n0.669603 0.807423 0.160648 Mg\n0.035113 0.008006 0.498771 Al\n0.522521 0.007784 0.520120 Al\n0.990412 0.513811 0.490199 Al\n0.277631 0.715245 0.877227 P\n0.734464 0.290353 0.117044 P\n0.315939 0.678520 0.349792 H\n0.684471 0.330930 0.674514 H\n0.344947 0.636806 0.122824 O\n0.629234 0.345304 0.881095 O\n0.159187 0.876089 0.788295 O\n0.870342 0.139382 0.189832 O\n0.126504 0.504532 0.785626 O\n0.514267 0.855052 0.821309 O\n0.543687 0.120968 0.237871 O\n0.883336 0.510259 0.201270 O\n0.298313 0.708011 0.459298 O\n0.708788 0.303555 0.565553 O\n0.817297 0.983159 0.606995 O\n0.024413 0.221474 0.573693 O\n0.917555 0.760728 0.401109 O\n0.282771 0.094479 0.422622 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"Ba",
"Mg",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-Ba-H-Mg-O-P",
"density": 3.2261989639653184,
"density_atomic": 0.08422841201820992,
"volume": 273.0670025576105,
"volume_molar": 7.149773592666133,
"formula_full": "Ba1 Mg1 Al3 P2 H2 O14",
"formula_reduced": "BaMgAl3P2(HO7)2",
"formula_anonymous": "ABC2D2E3F14",
"energy": -162.73274904,
"energy_per_atom": -7.075336914782608,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.11474904,
"band_gap": 0.5051999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9916781,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.345000Z",
"spacegroup": 1
},
{
"id": "mp-1202852",
"created_at": "2022-09-04T14:40:09.941078Z",
"structure_string": "Cr2 H20 S2 O18\n1.0\n6.088207 0.000000 0.000000\n2.005250 5.947774 0.000000\n1.506390 2.103733 10.760859\nCr H S O\n2 20 2 18\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.256293 0.107974 0.146368 H\n0.743707 0.892026 0.853632 H\n0.234151 0.283511 0.015633 H\n0.765849 0.716489 0.984367 H\n0.076064 0.684432 0.201310 H\n0.923936 0.315568 0.798690 H\n0.331390 0.652329 0.128312 H\n0.668610 0.347671 0.871688 H\n0.440804 0.400146 0.388822 H\n0.559196 0.599854 0.611178 H\n0.349002 0.679913 0.372318 H\n0.650998 0.320087 0.627682 H\n0.889386 0.187348 0.395963 H\n0.110614 0.812652 0.604037 H\n0.168482 0.131696 0.382839 H\n0.831518 0.868304 0.617161 H\n0.680810 0.400498 0.130901 H\n0.319190 0.599502 0.869099 H\n0.687391 0.597033 0.196074 H\n0.312609 0.402967 0.803926 H\n0.629332 0.989363 0.285710 S\n0.370668 0.010637 0.714290 S\n0.676075 0.100239 0.155018 O\n0.323925 0.899761 0.844982 O\n0.800155 0.755022 0.312952 O\n0.199845 0.244978 0.687048 O\n0.643164 0.133071 0.373198 O\n0.356836 0.866929 0.626802 O\n0.388460 0.962876 0.299708 O\n0.611540 0.037124 0.700292 O\n0.154444 0.186717 0.077341 O\n0.845556 0.813283 0.922659 O\n0.160445 0.697803 0.118914 O\n0.839555 0.302197 0.881086 O\n0.307144 0.536230 0.401384 O\n0.692856 0.463770 0.598616 O\n0.021018 0.236897 0.412038 O\n0.978982 0.763103 0.587962 O\n0.630614 0.569402 0.123789 O\n0.369386 0.430598 0.876211 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Cr",
"H",
"S",
"O"
],
"chemical_system": "Cr-H-O-S",
"density": 2.0296058087989066,
"density_atomic": 0.10778503854098574,
"volume": 389.6644707700254,
"volume_molar": 5.587176886066664,
"formula_full": "Cr2 H20 S2 O18",
"formula_reduced": "CrH10SO9",
"formula_anonymous": "ABC9D10",
"energy": -246.36127283,
"energy_per_atom": -5.8657445911904755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.99727283000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9989988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.525000Z",
"spacegroup": 2
},
{
"id": "mp-773051",
"created_at": "2022-09-04T14:40:09.832197Z",
"structure_string": "Li4 Mn6 Se8 O24\n1.0\n-7.699992 0.000000 0.000000\n3.750825 7.680709 0.000000\n-0.354830 -3.110052 -10.341092\nLi Mn Se O\n4 6 8 24\ndirect\n0.751193 0.543792 0.929597 Li\n0.648386 0.545090 0.415733 Li\n0.351614 0.454910 0.584267 Li\n0.248807 0.456208 0.070403 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.938855 0.283956 0.783243 Mn\n0.945431 0.625915 0.673326 Mn\n0.054569 0.374085 0.326674 Mn\n0.061145 0.716044 0.216757 Mn\n0.712177 0.212237 0.479145 Se\n0.726944 0.245791 0.067155 Se\n0.676711 0.741181 0.204483 Se\n0.680432 0.817853 0.729870 Se\n0.319568 0.182147 0.270130 Se\n0.323289 0.258819 0.795517 Se\n0.273056 0.754209 0.932845 Se\n0.287823 0.787763 0.520855 Se\n0.902393 0.160624 0.427483 O\n0.958217 0.409712 0.151799 O\n0.751323 0.049269 0.025127 O\n0.785758 0.336211 0.640639 O\n0.740578 0.299391 0.923151 O\n0.778300 0.384190 0.407144 O\n0.868380 0.814232 0.813272 O\n0.857024 0.749636 0.096299 O\n0.808106 0.739611 0.336359 O\n0.642915 0.628887 0.604045 O\n0.799158 0.993506 0.659457 O\n0.490229 0.478410 0.846608 O\n0.509771 0.521590 0.153392 O\n0.200842 0.006494 0.340543 O\n0.357085 0.371113 0.395955 O\n0.191894 0.260389 0.663641 O\n0.142976 0.250364 0.903701 O\n0.131620 0.185768 0.186728 O\n0.221700 0.615810 0.592856 O\n0.259422 0.700609 0.076849 O\n0.214242 0.663789 0.359361 O\n0.248677 0.950731 0.974873 O\n0.041783 0.590288 0.848201 O\n0.097607 0.839376 0.572517 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Se",
"O"
],
"chemical_system": "Li-Mn-O-Se",
"density": 3.728034752245043,
"density_atomic": 0.06867383541859708,
"volume": 611.5866362202084,
"volume_molar": 8.769192405364308,
"formula_full": "Li4 Mn6 Se8 O24",
"formula_reduced": "Li2Mn3(SeO3)4",
"formula_anonymous": "A2B3C4D12",
"energy": -282.35627945,
"energy_per_atom": -6.722768558333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.86027945,
"band_gap": 2.3399,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.474000Z",
"spacegroup": 2
}
]
}