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=volume_molar&page=1762",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume_molar&page=1760",
"results": [
{
"id": "mp-561336",
"created_at": "2022-09-04T14:42:49.854075Z",
"structure_string": "Li4 Mg4 Si8 O22\n1.0\n6.960519 0.000000 0.000000\n-1.917728 7.253263 0.000000\n-1.678221 -1.931900 8.369544\nLi Mg Si O\n4 4 8 22\ndirect\n0.610393 0.794243 0.195539 Li\n0.141944 0.753891 0.151798 Li\n0.389607 0.205757 0.804461 Li\n0.858056 0.246109 0.848202 Li\n0.117671 0.380291 0.610748 Mg\n0.368869 0.619790 0.398894 Mg\n0.631131 0.380210 0.601106 Mg\n0.882329 0.619709 0.389252 Mg\n0.759526 0.608304 0.968314 Si\n0.959620 0.225658 0.233411 Si\n0.521350 0.224260 0.225586 Si\n0.232543 0.025230 0.404924 Si\n0.240474 0.391696 0.031686 Si\n0.767457 0.974770 0.595076 Si\n0.478650 0.775740 0.774414 Si\n0.040380 0.774342 0.766589 Si\n0.324174 0.594018 0.158691 O\n0.975336 0.739835 0.933190 O\n0.399464 0.260015 0.058368 O\n0.414072 0.590008 0.629726 O\n0.063278 0.415993 0.373814 O\n0.675826 0.405982 0.841309 O\n0.979553 0.952381 0.705550 O\n0.290379 0.848872 0.818486 O\n0.020447 0.047619 0.294450 O\n0.674506 0.805331 0.436032 O\n0.182539 0.805483 0.416031 O\n0.024664 0.260165 0.066810 O\n0.709621 0.151128 0.181514 O\n0.381435 0.038624 0.274247 O\n0.600536 0.739985 0.941632 O\n0.817461 0.194517 0.583969 O\n0.618565 0.961376 0.725753 O\n0.936722 0.584007 0.626186 O\n0.183164 0.382214 0.844123 O\n0.325494 0.194669 0.563968 O\n0.816836 0.617786 0.155877 O\n0.585928 0.409992 0.370274 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Si",
"O"
],
"chemical_system": "Li-Mg-O-Si",
"density": 2.757374486337293,
"density_atomic": 0.08993044685774026,
"volume": 422.54877327710466,
"volume_molar": 6.696442606947503,
"formula_full": "Li4 Mg4 Si8 O22",
"formula_reduced": "Li2Mg2Si4O11",
"formula_anonymous": "A2B2C4D11",
"energy": -284.71955642999995,
"energy_per_atom": -7.492619906052631,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.60555643,
"band_gap": 5.0231,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004904,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.974000Z",
"spacegroup": 2
},
{
"id": "mp-1045913",
"created_at": "2022-09-04T14:46:12.198528Z",
"structure_string": "Ca2 Cr9 O13\n1.0\n3.121569 0.000000 0.000000\n1.323171 5.206511 0.000000\n1.377046 2.219055 16.420630\nCa Cr O\n2 9 13\ndirect\n0.751571 0.233626 0.230324 Ca\n0.248429 0.766374 0.769676 Ca\n0.500000 0.500000 0.500000 Cr\n0.352557 0.257773 0.039553 Cr\n0.647443 0.742227 0.960447 Cr\n0.247333 0.094929 0.420765 Cr\n0.752667 0.905071 0.579235 Cr\n0.045816 0.771807 0.122238 Cr\n0.954184 0.228193 0.877762 Cr\n0.994261 0.676638 0.338082 Cr\n0.005739 0.323362 0.661918 Cr\n0.000000 0.000000 0.000000 O\n0.102328 0.556908 0.229909 O\n0.897672 0.443092 0.770091 O\n0.660607 0.546768 0.079360 O\n0.339393 0.453232 0.920640 O\n0.420235 0.013920 0.144467 O\n0.579765 0.986080 0.855533 O\n0.384235 0.935720 0.316370 O\n0.615765 0.064280 0.683630 O\n0.563652 0.414678 0.379317 O\n0.436348 0.585322 0.620683 O\n0.948812 0.790761 0.460654 O\n0.051188 0.209239 0.539346 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ca",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-O",
"density": 4.704639115879258,
"density_atomic": 0.08992940021470686,
"volume": 266.8760154376643,
"volume_molar": 6.696520543473115,
"formula_full": "Ca2 Cr9 O13",
"formula_reduced": "Ca2Cr9O13",
"formula_anonymous": "A2B9C13",
"energy": -209.79095141,
"energy_per_atom": -8.741289642083332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.86895141,
"band_gap": 0.3945999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0004612,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.093000Z",
"spacegroup": 2
},
{
"id": "mp-1214974",
"created_at": "2022-09-04T14:44:03.245717Z",
"structure_string": "Al2 Cu2 O8 F2\n1.0\n1.445649 5.139529 0.000000\n-1.445649 5.139529 0.000000\n0.000000 1.553161 10.476476\nAl Cu O F\n2 2 8 2\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.673082 0.673082 0.194454 Cu\n0.326918 0.326918 0.805546 Cu\n0.349258 0.349258 0.624488 O\n0.650742 0.650742 0.375512 O\n0.069323 0.069323 0.150730 O\n0.930677 0.930677 0.849270 O\n0.379767 0.379767 0.058189 O\n0.620233 0.620233 0.941811 O\n0.312945 0.312945 0.187377 O\n0.687055 0.687055 0.812623 O\n0.070321 0.070321 0.578819 F\n0.929679 0.929679 0.421181 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Al",
"Cu",
"O",
"F"
],
"chemical_system": "Al-Cu-F-O",
"density": 3.701741582376937,
"density_atomic": 0.08992835237152809,
"volume": 155.67948962481483,
"volume_molar": 6.696598571182817,
"formula_full": "Al2 Cu2 O8 F2",
"formula_reduced": "AlCuO4F",
"formula_anonymous": "ABCD4",
"energy": -77.36538878,
"energy_per_atom": -5.526099198571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.15338878,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.3693634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.203000Z",
"spacegroup": 12
},
{
"id": "mp-765357",
"created_at": "2022-09-04T14:44:05.290427Z",
"structure_string": "Li6 V4 O6 F6\n1.0\n-1.624160 -2.791546 -0.003288\n4.924156 -2.820291 -0.011642\n-0.007357 -1.837636 13.345472\nLi V O F\n6 4 6 6\ndirect\n0.787195 0.927629 0.422916 Li\n0.287220 0.427608 0.422924 Li\n0.607964 0.871844 0.783413 Li\n0.107851 0.371628 0.783352 Li\n0.697539 0.565915 0.603348 Li\n0.197572 0.065889 0.603329 Li\n0.999179 0.001115 0.994661 V\n0.887277 0.628651 0.223007 V\n0.504087 0.500980 0.994472 V\n0.386628 0.128499 0.222981 V\n0.870397 0.954567 0.250639 O\n0.371171 0.454537 0.250608 O\n0.537877 0.848856 0.932947 O\n0.034672 0.348556 0.932693 O\n0.963132 0.652515 0.079234 O\n0.456885 0.152765 0.079199 O\n0.714195 0.902831 0.566197 F\n0.214175 0.402864 0.566215 F\n0.805028 0.601543 0.390795 F\n0.304923 0.101562 0.390797 F\n0.628193 0.546450 0.746046 F\n0.128514 0.046436 0.745934 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.091082992274932,
"density_atomic": 0.08992746450858614,
"volume": 244.64161332936806,
"volume_molar": 6.696664687377031,
"formula_full": "Li6 V4 O6 F6",
"formula_reduced": "Li3V2(OF)3",
"formula_anonymous": "A2B3C3D3",
"energy": -150.41634531999998,
"energy_per_atom": -6.837106605454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.72234532,
"band_gap": 0.4393,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0001782,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.612000Z",
"spacegroup": 160
},
{
"id": "mp-1216709",
"created_at": "2022-09-04T14:45:29.623413Z",
"structure_string": "Ti1 Nb1 B2\n1.0\n1.650492 -4.338529 0.000000\n1.650492 4.338529 0.000000\n0.000000 0.000000 3.105870\nTi Nb B\n1 1 2\ndirect\n0.855773 0.144227 0.000000 Ti\n0.146188 0.853812 0.500000 Nb\n0.441914 0.558086 0.500000 B\n0.556125 0.443875 0.000000 B\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Nb",
"B"
],
"chemical_system": "B-Nb-Ti",
"density": 6.062525375045225,
"density_atomic": 0.08992714246479425,
"volume": 44.48045262381119,
"volume_molar": 6.696688669227557,
"formula_full": "Ti1 Nb1 B2",
"formula_reduced": "TiNbB2",
"formula_anonymous": "ABC2",
"energy": -34.59624748,
"energy_per_atom": -8.64906187,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.59624748,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.839000Z",
"spacegroup": 38
},
{
"id": "mp-1105144",
"created_at": "2022-09-04T14:41:21.128183Z",
"structure_string": "Li2 V2 Cu2 O8\n1.0\n-6.208808 0.000000 0.000000\n0.000000 -5.751567 0.000000\n3.104404 2.875783 4.359573\nLi V Cu O\n2 2 2 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.539557 0.789557 0.079115 V\n0.460443 0.210443 0.920885 V\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.653483 0.656159 0.306967 O\n0.346517 0.343841 0.693033 O\n0.346517 0.849192 0.693033 O\n0.653483 0.150808 0.306967 O\n0.226561 0.272112 0.044224 O\n0.182337 0.727888 0.955776 O\n0.773439 0.727888 0.955776 O\n0.817663 0.272112 0.044224 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O-V",
"density": 3.955592909118141,
"density_atomic": 0.08992690946603303,
"volume": 155.68198755110166,
"volume_molar": 6.696706020209299,
"formula_full": "Li2 V2 Cu2 O8",
"formula_reduced": "LiVCuO4",
"formula_anonymous": "ABCD4",
"energy": -96.96445852,
"energy_per_atom": -6.926032751428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.06845852,
"band_gap": 0.0470999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0008033,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.787000Z",
"spacegroup": 74
},
{
"id": "mp-568439",
"created_at": "2022-09-04T14:45:18.553250Z",
"structure_string": "K1 Na1 B2 H8\n1.0\n7.534228 -2.278746 0.000000\n7.534228 2.278746 0.000000\n6.845016 0.000000 3.886263\nK Na B H\n1 1 2 8\ndirect\n0.352514 0.352514 0.352514 K\n0.856466 0.856466 0.856466 Na\n0.592127 0.592127 0.592127 B\n0.103746 0.103746 0.103746 B\n0.857194 0.365576 0.141518 H\n0.537082 0.537082 0.537082 H\n0.141518 0.857194 0.365576 H\n0.318040 0.756364 0.758380 H\n0.365576 0.141518 0.857194 H\n0.048373 0.048373 0.048373 H\n0.758380 0.318040 0.756364 H\n0.756364 0.758380 0.318040 H\n",
"nsites": 12,
"nelements": 4,
"elements": [
"K",
"Na",
"B",
"H"
],
"chemical_system": "B-H-K-Na",
"density": 1.142010122434507,
"density_atomic": 0.08992581542874267,
"volume": 133.44332706672884,
"volume_molar": 6.696787492321325,
"formula_full": "K1 Na1 B2 H8",
"formula_reduced": "KNa(BH4)2",
"formula_anonymous": "ABC2D8",
"energy": -48.50766383999999,
"energy_per_atom": -4.04230532,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.07566384,
"band_gap": 6.394,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.113000Z",
"spacegroup": 146
},
{
"id": "mp-753529",
"created_at": "2022-09-04T14:45:23.840825Z",
"structure_string": "Li6 Mn4 O2 F10\n1.0\n0.000000 4.296445 9.201449\n3.094195 0.000000 9.201449\n3.094195 4.296445 0.000000\nLi Mn O F\n6 4 2 10\ndirect\n0.174870 0.174870 0.825130 Li\n0.569344 0.569344 0.930656 Li\n0.930656 0.930656 0.569344 Li\n0.500000 0.500000 0.500000 Li\n0.825130 0.825130 0.174870 Li\n0.250000 0.250000 0.250000 Li\n0.669957 0.669957 0.330043 Mn\n0.000000 0.000000 0.000000 Mn\n0.330043 0.330043 0.669957 Mn\n0.750000 0.750000 0.750000 Mn\n0.997064 0.502936 0.997064 O\n0.502936 0.997064 0.502936 O\n0.363652 0.793892 0.682877 F\n0.923074 0.411255 0.590208 F\n0.411255 0.923074 0.075463 F\n0.682877 0.159578 0.363652 F\n0.793892 0.363652 0.159578 F\n0.243964 0.756036 0.243964 F\n0.590208 0.075463 0.923074 F\n0.756036 0.243964 0.756036 F\n0.159578 0.682877 0.793892 F\n0.075463 0.590208 0.411255 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.2809191500278487,
"density_atomic": 0.08992480923318842,
"volume": 244.6488370406294,
"volume_molar": 6.696862424677145,
"formula_full": "Li6 Mn4 O2 F10",
"formula_reduced": "Li3Mn2OF5",
"formula_anonymous": "AB2C3D5",
"energy": -138.66215482,
"energy_per_atom": -6.302825219090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.99615482,
"band_gap": 1.9747,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0054404,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.785000Z",
"spacegroup": 22
},
{
"id": "mp-1101284",
"created_at": "2022-09-04T14:46:32.976852Z",
"structure_string": "Ti6 Nb2 O16\n1.0\n2.998738 9.432100 0.000000\n-2.998738 9.432100 0.000000\n0.000000 0.036819 4.718004\nTi Nb O\n6 2 16\ndirect\n0.371468 0.371468 0.504657 Ti\n0.628532 0.628532 0.495343 Ti\n0.500000 0.000000 0.000000 Ti\n0.262174 0.737826 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.737826 0.262174 0.000000 Ti\n0.122047 0.122047 0.503852 Nb\n0.877953 0.877953 0.496148 Nb\n0.950082 0.950082 0.194466 O\n0.449519 0.449519 0.195748 O\n0.199335 0.199335 0.192134 O\n0.699694 0.699694 0.197502 O\n0.080219 0.566118 0.303029 O\n0.822180 0.324685 0.303595 O\n0.566118 0.080219 0.303029 O\n0.324685 0.822180 0.303595 O\n0.177820 0.675315 0.696405 O\n0.433882 0.919781 0.696971 O\n0.919781 0.433882 0.696971 O\n0.675315 0.177820 0.696405 O\n0.049918 0.049918 0.805534 O\n0.550481 0.550481 0.804252 O\n0.300306 0.300306 0.802498 O\n0.800665 0.800665 0.807866 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ti",
"Nb",
"O"
],
"chemical_system": "Nb-O-Ti",
"density": 4.535701650206614,
"density_atomic": 0.08992408380433806,
"volume": 266.8917934401263,
"volume_molar": 6.696916449105356,
"formula_full": "Ti6 Nb2 O16",
"formula_reduced": "Ti3NbO8",
"formula_anonymous": "AB3C8",
"energy": -226.41066722,
"energy_per_atom": -9.433777800833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.41866722,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0676848,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.462000Z",
"spacegroup": 12
},
{
"id": "mp-1020015",
"created_at": "2022-09-04T14:41:14.230583Z",
"structure_string": "Li16 B24 P8 O64\n1.0\n8.785697 0.000000 0.000000\n-0.014049 10.842283 0.000000\n-0.134342 -0.163457 13.075156\nLi B P O\n16 24 8 64\ndirect\n0.879986 0.654755 0.285625 Li\n0.120014 0.345245 0.714375 Li\n0.864925 0.227657 0.736476 Li\n0.135075 0.772343 0.263524 Li\n0.782155 0.722322 0.961172 Li\n0.217845 0.277678 0.038828 Li\n0.744708 0.456105 0.670977 Li\n0.255292 0.543895 0.329023 Li\n0.740164 0.940375 0.172678 Li\n0.259836 0.059625 0.827322 Li\n0.636654 0.457947 0.990503 Li\n0.363346 0.542053 0.009497 Li\n0.564377 0.958233 0.585545 Li\n0.435623 0.041767 0.414455 Li\n0.237201 0.830227 0.603882 Li\n0.762799 0.169773 0.396118 Li\n0.951602 0.673230 0.606300 B\n0.048398 0.326770 0.393700 B\n0.881006 0.889662 0.574032 B\n0.118994 0.110338 0.425968 B\n0.809665 0.988486 0.854977 B\n0.190335 0.011514 0.145023 B\n0.799529 0.445249 0.386469 B\n0.200471 0.554751 0.613531 B\n0.698679 0.739504 0.647939 B\n0.301321 0.260496 0.352061 B\n0.606415 0.605011 0.352487 B\n0.393585 0.394989 0.647513 B\n0.553511 0.913849 0.878755 B\n0.446489 0.086151 0.121245 B\n0.456071 0.617914 0.660205 B\n0.543929 0.382086 0.339795 B\n0.409390 0.884960 0.207493 B\n0.590610 0.115040 0.792507 B\n0.310022 0.803659 0.923014 B\n0.689978 0.196341 0.076986 B\n0.092548 0.659344 0.943078 B\n0.907452 0.340656 0.056922 B\n0.053042 0.879776 0.899124 B\n0.946958 0.120224 0.100876 B\n0.921997 0.470737 0.872574 P\n0.078003 0.529263 0.127426 P\n0.901568 0.934223 0.363346 P\n0.098432 0.065777 0.636654 P\n0.408643 0.792094 0.406864 P\n0.591357 0.207906 0.593136 P\n0.408178 0.307811 0.856566 P\n0.591822 0.692189 0.143434 P\n0.996527 0.790124 0.586444 O\n0.003473 0.209876 0.413556 O\n0.996481 0.764950 0.910583 O\n0.003519 0.235050 0.089417 O\n0.964188 0.979709 0.873950 O\n0.035812 0.020291 0.126050 O\n0.957403 0.365909 0.952048 O\n0.042597 0.634091 0.047952 O\n0.951495 0.424891 0.399666 O\n0.048505 0.575109 0.600334 O\n0.937556 0.007375 0.611604 O\n0.062444 0.992625 0.388396 O\n0.932397 0.819907 0.298895 O\n0.067603 0.180093 0.701105 O\n0.930967 0.444596 0.128707 O\n0.069033 0.555404 0.871293 O\n0.915040 0.406773 0.767450 O\n0.084960 0.593227 0.232550 O\n0.827028 0.897788 0.467800 O\n0.172972 0.102212 0.532200 O\n0.802251 0.643280 0.635087 O\n0.197749 0.356720 0.364913 O\n0.782022 0.544675 0.902539 O\n0.217978 0.455325 0.097461 O\n0.754838 0.092098 0.810185 O\n0.245162 0.907902 0.189815 O\n0.751431 0.563283 0.398087 O\n0.248569 0.436717 0.601913 O\n0.740275 0.858679 0.632870 O\n0.259725 0.141321 0.367130 O\n0.733531 0.281587 0.619919 O\n0.266469 0.718413 0.380081 O\n0.711839 0.777127 0.099602 O\n0.288161 0.222873 0.900398 O\n0.710978 0.894417 0.885212 O\n0.289022 0.105583 0.114788 O\n0.656009 0.652151 0.252214 O\n0.343991 0.347849 0.747786 O\n0.562786 0.237695 0.834975 O\n0.437214 0.762305 0.165025 O\n0.550809 0.717381 0.676544 O\n0.449191 0.282619 0.323456 O\n0.547565 0.702078 0.419660 O\n0.452435 0.297922 0.580340 O\n0.505023 0.498737 0.659531 O\n0.494977 0.501263 0.340469 O\n0.504962 0.981123 0.161521 O\n0.495038 0.018877 0.838479 O\n0.464690 0.820446 0.915526 O\n0.535310 0.179554 0.084474 O\n0.445964 0.889769 0.319933 O\n0.554036 0.110231 0.680067 O\n0.448048 0.419664 0.921076 O\n0.551952 0.580337 0.078924 O\n0.402558 0.873710 0.503350 O\n0.597442 0.126290 0.496650 O\n0.302151 0.648999 0.642403 O\n0.697849 0.351001 0.357597 O\n0.256516 0.688845 0.941766 O\n0.743484 0.311155 0.058234 O\n0.209732 0.903347 0.910148 O\n0.790268 0.096653 0.089852 O\n0.204467 0.975047 0.689970 O\n0.795533 0.024953 0.310030 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Li",
"B",
"P",
"O"
],
"chemical_system": "B-Li-O-P",
"density": 2.1895268042917855,
"density_atomic": 0.08992370317225608,
"volume": 1245.5003080272952,
"volume_molar": 6.696944796039045,
"formula_full": "Li16 B24 P8 O64",
"formula_reduced": "Li2B3PO8",
"formula_anonymous": "AB2C3D8",
"energy": -864.2202962,
"energy_per_atom": -7.716252644642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -820.2522962,
"band_gap": 5.4366,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.61e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.631000Z",
"spacegroup": 2
},
{
"id": "mp-752741",
"created_at": "2022-09-04T14:47:03.807137Z",
"structure_string": "Li4 V4 P4 O16\n1.0\n1.026808 5.416098 -0.045922\n-1.876207 -1.157462 6.107135\n9.468327 0.132935 -0.053647\nLi V P O\n4 4 4 16\ndirect\n0.305625 0.360108 0.100705 Li\n0.694381 0.639894 0.899294 Li\n0.794125 0.483024 0.250824 Li\n0.205881 0.516980 0.749176 Li\n0.226241 0.166986 0.414794 V\n0.773728 0.832998 0.585214 V\n0.723247 0.953777 0.215760 V\n0.276757 0.046212 0.784250 V\n0.185103 0.815260 0.075699 P\n0.814900 0.184738 0.924295 P\n0.325480 0.693813 0.448104 P\n0.674522 0.306192 0.551894 P\n0.396606 0.722013 0.109784 O\n0.603406 0.277985 0.890209 O\n0.914175 0.679694 0.105954 O\n0.085833 0.320312 0.894044 O\n0.760165 0.184222 0.090509 O\n0.239838 0.815783 0.909489 O\n0.168376 0.053281 0.179949 O\n0.831625 0.946722 0.820051 O\n0.150114 0.846308 0.445074 O\n0.849880 0.153692 0.554924 O\n0.606479 0.755866 0.376019 O\n0.393515 0.244135 0.623982 O\n0.214896 0.459818 0.364888 O\n0.785099 0.540183 0.635109 O\n0.645820 0.272039 0.383558 O\n0.354182 0.727965 0.616446 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 3.260626243716711,
"density_atomic": 0.08992357123785663,
"volume": 311.3755338512665,
"volume_molar": 6.696954621687399,
"formula_full": "Li4 V4 P4 O16",
"formula_reduced": "LiVPO4",
"formula_anonymous": "ABCD4",
"energy": -216.70477467,
"energy_per_atom": -7.739456238214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.91277467,
"band_gap": 2.5758,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0002561,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.154000Z",
"spacegroup": 2
},
{
"id": "mp-34237",
"created_at": "2022-09-04T14:43:19.382011Z",
"structure_string": "Mn12 Cu6 O24\n1.0\n2.969660 5.343434 0.000000\n-2.969660 5.343434 0.000000\n0.000000 0.865231 14.717161\nMn Cu O\n12 6 24\ndirect\n0.005148 0.005148 0.004358 Mn\n0.335108 0.831394 0.791395 Mn\n0.831394 0.335108 0.791395 Mn\n0.339104 0.339104 0.670343 Mn\n0.832392 0.832392 0.792528 Mn\n0.670247 0.167511 0.458048 Mn\n0.167511 0.670247 0.458048 Mn\n0.167088 0.167088 0.459045 Mn\n0.998434 0.498382 0.125381 Mn\n0.498382 0.998434 0.125381 Mn\n0.332691 0.332691 0.292228 Mn\n0.499118 0.499118 0.125791 Mn\n0.329967 0.329967 0.913033 Cu\n0.665144 0.665144 0.577725 Cu\n0.666418 0.666418 0.957783 Cu\n0.996259 0.996259 0.248937 Cu\n0.001618 0.001618 0.624379 Cu\n0.669537 0.669537 0.335713 Cu\n0.507601 0.507601 0.866273 O\n0.507749 0.964863 0.865272 O\n0.655901 0.655901 0.715705 O\n0.844269 0.844269 0.534774 O\n0.704072 0.154609 0.718241 O\n0.964863 0.507749 0.865272 O\n0.009441 0.009441 0.865927 O\n0.846103 0.303030 0.533540 O\n0.154609 0.704072 0.718241 O\n0.992841 0.992841 0.383593 O\n0.175345 0.175345 0.200340 O\n0.036410 0.486228 0.380320 O\n0.155677 0.155677 0.716048 O\n0.303030 0.846103 0.533540 O\n0.342674 0.342674 0.531309 O\n0.178638 0.628498 0.202179 O\n0.486228 0.036410 0.380320 O\n0.325065 0.325065 0.049143 O\n0.628498 0.178638 0.202179 O\n0.490385 0.490385 0.380860 O\n0.369782 0.818870 0.051112 O\n0.673554 0.673554 0.201233 O\n0.818870 0.369782 0.051112 O\n0.822922 0.822922 0.051950 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Mn-O",
"density": 5.064491727463012,
"density_atomic": 0.08992243840358964,
"volume": 467.0691847956315,
"volume_molar": 6.697038989280344,
"formula_full": "Mn12 Cu6 O24",
"formula_reduced": "Mn2CuO4",
"formula_anonymous": "AB2C4",
"energy": -323.36768364,
"energy_per_atom": -7.699230562857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.86368364,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.0002859,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.685000Z",
"spacegroup": 8
}
]
}