HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=id&page=4521",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=id&page=4519",
"results": [
{
"id": "jvasp-97507",
"created_at": "2022-09-04T14:35:59.614177Z",
"updated_at": "2022-09-04T14:35:59.614201Z",
"structure_string": "H12 N4 O16\n1.0\n5.024245 0.000000 0.000000\n0.000000 9.219114 0.000000\n0.000000 0.000000 6.121268\nH N O\n12 4 16\ndirect\n0.704600 0.377220 0.624651 H\n0.204601 0.622780 0.375349 H\n0.204601 0.877220 0.875349 H\n0.704600 0.122780 0.124651 H\n0.596081 0.327620 0.118175 H\n0.398951 0.229808 -0.023226 H\n0.096082 0.672379 -0.118175 H\n0.898950 0.770191 0.023226 H\n0.096082 0.827620 0.381825 H\n0.898950 0.729808 0.523226 H\n0.596081 0.172379 0.618175 H\n0.398951 0.270192 0.476774 H\n0.537436 0.910069 0.708186 N\n0.037437 0.089931 0.291814 N\n0.037437 0.410069 0.791814 N\n0.537436 0.589930 0.208186 N\n0.019056 0.771017 0.896509 O\n0.519056 0.228982 0.103492 O\n0.024975 0.219170 0.344238 O\n0.524974 0.780830 0.655762 O\n0.524974 0.719169 0.155762 O\n0.024975 0.280830 0.844238 O\n0.213896 0.003970 0.351988 O\n0.713896 -0.003970 0.648012 O\n0.213896 0.496029 0.851988 O\n0.850658 0.034886 0.157393 O\n0.350658 0.965114 0.842607 O\n0.350658 0.534886 0.342607 O\n0.850658 0.465114 0.657393 O\n0.019056 0.728982 0.396509 O\n0.713896 0.503970 0.148012 O\n0.519056 0.271017 0.603492 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"H",
"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.8982065295928832,
"density_atomic": 0.11286222034236856,
"volume": 283.5315476066988,
"volume_molar": 5.335834029963066,
"formula_full": "H12 N4 O16",
"formula_reduced": "H3NO4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 3.19556340625,
"spacegroup": 33
},
{
"id": "jvasp-97508",
"created_at": "2022-09-04T14:36:04.098070Z",
"updated_at": "2022-09-04T14:36:04.098094Z",
"structure_string": "V6 Pb10 Cl2 O24\n1.0\n10.443239 0.000001 -0.000000\n-5.221620 9.044110 -0.000000\n0.000000 -0.000000 7.307624\nV Pb Cl O\n6 10 2 24\ndirect\n0.972165 0.589296 0.250000 V\n0.589296 0.617130 0.750000 V\n0.410704 0.382870 0.250000 V\n0.617130 0.027835 0.250000 V\n0.382870 0.972165 0.750000 V\n0.027835 0.410704 0.750000 V\n0.256797 0.018165 0.250000 Pb\n0.333333 0.666667 0.006903 Pb\n0.761368 0.743203 0.250000 Pb\n0.333333 0.666667 0.493097 Pb\n0.018165 0.761368 0.750000 Pb\n0.981835 0.238632 0.250000 Pb\n0.743203 0.981835 0.750000 Pb\n0.666667 0.333333 0.506903 Pb\n0.666667 0.333333 0.993096 Pb\n0.238632 0.256797 0.750000 Pb\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.395471 0.517377 0.750000 O\n0.732406 0.090363 0.061644 O\n0.517377 0.121906 0.250000 O\n0.909637 0.642043 0.061644 O\n0.878094 0.395471 0.250000 O\n0.267594 0.909637 0.938355 O\n0.732406 0.090363 0.438356 O\n0.090363 0.357957 0.938355 O\n0.498995 0.162319 0.750000 O\n0.837681 0.336676 0.750000 O\n0.501005 0.837681 0.250000 O\n0.090363 0.357957 0.561644 O\n0.482623 0.878094 0.750000 O\n0.357957 0.267594 0.061644 O\n0.663324 0.501005 0.750000 O\n0.604529 0.482623 0.250000 O\n0.162319 0.663324 0.250000 O\n0.336676 0.498995 0.250000 O\n0.267594 0.909637 0.561644 O\n0.642043 0.732406 0.938355 O\n0.121906 0.604529 0.750000 O\n0.642043 0.732406 0.561644 O\n0.909637 0.642043 0.438356 O\n0.357957 0.267594 0.438356 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"V",
"Pb",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pb-V",
"density": 6.814719277898496,
"density_atomic": 0.060851602526510944,
"volume": 690.2036800378766,
"volume_molar": 9.896437414900225,
"formula_full": "V6 Pb10 Cl2 O24",
"formula_reduced": "V3Pb5ClO12",
"formula_anonymous": "AB3C5D12",
"energy_above_hull": 2.518869655595238,
"spacegroup": 176
},
{
"id": "jvasp-97509",
"created_at": "2022-09-04T14:36:05.050132Z",
"updated_at": "2022-09-04T14:36:05.050155Z",
"structure_string": "Np1 O2 F2\n1.0\n4.470655 1.850669 9.254018\n-1.297839 1.896565 3.013108\n-3.108030 -2.782367 -3.834022\nNp O F\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.428397 0.254903 0.000001 O\n0.571606 0.745098 1.000004 O\n0.160490 0.192869 1.000002 F\n0.839513 0.807132 0.000003 F\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Np",
"O",
"F"
],
"chemical_system": "F-Np-O",
"density": 7.67770565610453,
"density_atomic": 0.07530437443890382,
"volume": 66.39720517241153,
"volume_molar": 7.997066312377246,
"formula_full": "Np1 O2 F2",
"formula_reduced": "Np(OF)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 1.951279513,
"spacegroup": 12
},
{
"id": "jvasp-9751",
"created_at": "2022-09-04T14:38:14.018240Z",
"updated_at": "2022-09-04T14:38:14.018259Z",
"structure_string": "Sm2 Ti2 S2 O5\n1.0\n3.781728 0.000000 -0.620395\n-0.101777 3.780357 -0.620395\n0.012562 0.012904 11.912865\nSm Ti S O\n2 2 2 5\ndirect\n0.833575 0.833576 0.667154 Sm\n0.166424 0.166424 0.332847 Sm\n0.421887 0.421886 0.843776 Ti\n0.578113 0.578113 0.156225 Ti\n0.295427 0.295427 0.590855 S\n0.704572 0.704573 0.409146 S\n0.401893 0.901894 0.803789 O\n0.901894 0.401893 0.803789 O\n0.598106 0.098106 0.196212 O\n0.098106 0.598106 0.196212 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Sm",
"Ti",
"S",
"O"
],
"chemical_system": "O-S-Sm-Ti",
"density": 5.268854069181805,
"density_atomic": 0.06456527133847549,
"volume": 170.37022801830807,
"volume_molar": 9.327213585814063,
"formula_full": "Sm2 Ti2 S2 O5",
"formula_reduced": "Sm2Ti2S2O5",
"formula_anonymous": "A2B2C2D5",
"energy_above_hull": 2.63985471969697,
"spacegroup": 139
},
{
"id": "jvasp-97511",
"created_at": "2022-09-04T14:36:06.288554Z",
"updated_at": "2022-09-04T14:36:06.288581Z",
"structure_string": "K4 Cu4 Cl12\n1.0\n3.907584 0.702752 0.000000\n0.466859 10.402268 0.000000\n0.000000 0.000000 12.299793\nK Cu Cl\n4 4 12\ndirect\n0.509399 0.491220 0.167366 K\n0.490600 0.008780 0.667365 K\n0.490600 0.508780 0.832634 K\n0.509399 -0.008781 0.332634 K\n0.776659 0.362596 0.551703 Cu\n0.776659 0.862596 0.948297 Cu\n0.223340 0.137404 0.051703 Cu\n0.223340 0.637404 0.448297 Cu\n0.633766 0.586668 0.587360 Cl\n-0.113668 0.178096 0.202845 Cl\n0.895703 0.649860 -0.002757 Cl\n0.366233 0.913333 0.087360 Cl\n0.113668 0.821904 0.797154 Cl\n0.366233 0.413333 0.412640 Cl\n0.895703 0.149859 0.502757 Cl\n0.113668 0.321904 0.702845 Cl\n-0.113668 0.678096 0.297154 Cl\n0.633766 0.086667 0.912639 Cl\n0.104296 0.850141 0.497243 Cl\n0.104296 0.350140 0.002757 Cl\n",
"nsites": 20,
"nelements": 3,
"elements": [
"K",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-K",
"density": 2.7992886105245955,
"density_atomic": 0.04032881310072519,
"volume": 495.92334765836097,
"volume_molar": 14.932601028845333,
"formula_full": "K4 Cu4 Cl12",
"formula_reduced": "KCuCl3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 14
},
{
"id": "jvasp-97512",
"created_at": "2022-09-04T14:36:09.526243Z",
"updated_at": "2022-09-04T14:36:09.526267Z",
"structure_string": "Lu4 Ni4 Ge8\n1.0\n3.989295 0.000000 -0.914537\n-0.889772 7.446406 -3.881266\n0.013269 0.017330 9.215982\nLu Ni Ge\n4 4 8\ndirect\n0.500000 0.239710 -0.000000 Lu\n0.500000 0.760291 -0.000000 Lu\n0.297204 0.797205 0.594408 Lu\n0.702795 0.202796 0.405591 Lu\n0.146371 0.897584 0.292741 Ni\n0.853629 0.102416 0.707258 Ni\n0.146371 0.395157 0.292741 Ni\n0.853629 0.604843 0.707258 Ni\n0.302719 0.144748 0.605437 Ge\n0.078306 0.578306 0.156612 Ge\n0.076845 0.076845 0.153689 Ge\n0.697281 0.855253 0.394562 Ge\n0.923155 0.923156 0.846310 Ge\n0.302719 0.460690 0.605437 Ge\n0.921693 0.421694 0.843387 Ge\n0.697281 0.539311 0.394562 Ge\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Lu",
"Ni",
"Ge"
],
"chemical_system": "Ge-Lu-Ni",
"density": 9.181307572442563,
"density_atomic": 0.058363929083529165,
"volume": 274.14192723559023,
"volume_molar": 10.318257962690012,
"formula_full": "Lu4 Ni4 Ge8",
"formula_reduced": "LuNiGe2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.8259500124999999,
"spacegroup": 71
},
{
"id": "jvasp-97515",
"created_at": "2022-09-04T14:36:12.475798Z",
"updated_at": "2022-09-04T14:36:12.475833Z",
"structure_string": "Tm4 Cu12 Te12\n1.0\n6.907713 0.000000 0.000000\n0.000000 7.587106 0.000000\n0.000000 0.000000 12.792779\nTm Cu Te\n4 12 12\ndirect\n0.243295 0.750007 0.161622 Tm\n0.743294 0.249993 0.338378 Tm\n0.743294 0.249993 0.661622 Tm\n0.243295 0.750007 0.838378 Tm\n0.622202 0.618630 0.674686 Cu\n0.864499 0.881405 0.674678 Cu\n0.122203 0.381371 0.174686 Cu\n0.864499 0.881405 0.325323 Cu\n0.622202 0.618630 0.325314 Cu\n0.364499 0.118596 0.825323 Cu\n0.868945 0.876300 0.000000 Cu\n0.117925 0.376441 0.500000 Cu\n0.122203 0.381371 0.825314 Cu\n0.617925 0.623560 0.000000 Cu\n0.364499 0.118596 0.174677 Cu\n0.368945 0.123701 0.500000 Cu\n0.011869 0.566411 0.662452 Te\n0.487770 0.950298 0.000000 Te\n0.474749 0.933571 0.337570 Te\n-0.001069 0.549571 0.000000 Te\n0.498931 0.450430 0.500000 Te\n0.974748 0.066430 0.837571 Te\n0.987770 0.049703 0.500000 Te\n0.011869 0.566411 0.337549 Te\n0.974748 0.066430 0.162430 Te\n0.511868 0.433589 0.837549 Te\n0.511868 0.433589 0.162452 Te\n0.474749 0.933571 0.662430 Te\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tm",
"Cu",
"Te"
],
"chemical_system": "Cu-Te-Tm",
"density": 7.354539089306971,
"density_atomic": 0.04176213539192711,
"volume": 670.463800215843,
"volume_molar": 14.420097783515446,
"formula_full": "Tm4 Cu12 Te12",
"formula_reduced": "Tm(CuTe)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.3830641285714286,
"spacegroup": 58
},
{
"id": "jvasp-97516",
"created_at": "2022-09-04T14:36:14.579116Z",
"updated_at": "2022-09-04T14:36:14.579151Z",
"structure_string": "Li2 Dy2 P8 O24\n1.0\n6.446187 -0.000000 2.782927\n2.224021 7.719244 3.705649\n-0.001437 0.031662 8.860552\nLi Dy P O\n2 2 8 24\ndirect\n0.205936 0.750000 0.250000 Li\n0.794064 0.250000 0.750000 Li\n0.703089 0.750000 0.250000 Dy\n0.296911 0.250000 0.750000 Dy\n0.915445 0.114524 0.160062 P\n0.190030 0.385476 0.339938 P\n0.084555 0.885476 0.839938 P\n0.809970 0.614523 0.660062 P\n0.502575 0.196284 0.097218 P\n0.796077 0.303715 0.402782 P\n0.497425 0.803715 0.902783 P\n0.203923 0.696284 0.597218 P\n0.746390 0.473336 0.265387 O\n0.966757 0.737108 0.578116 O\n0.281981 0.762891 0.921884 O\n0.033244 0.262891 0.421884 O\n0.718019 0.237108 0.078116 O\n0.678771 0.642960 0.846190 O\n0.167922 0.857039 0.653810 O\n0.321229 0.357039 0.153810 O\n0.832078 0.142961 0.346190 O\n0.253610 0.526663 0.734613 O\n0.061989 0.074534 0.798764 O\n0.064712 0.574534 0.298764 O\n0.938011 0.925465 0.201236 O\n0.666216 0.683294 0.544660 O\n0.894170 0.816705 0.955341 O\n0.333784 0.316705 0.455341 O\n0.105830 0.183294 0.044660 O\n0.515589 0.222102 0.915372 O\n0.653064 0.277897 0.584628 O\n0.484411 0.777897 0.084628 O\n0.346937 0.722102 0.415372 O\n0.485113 0.026663 0.234613 O\n0.514887 0.973336 0.765387 O\n0.935288 0.425465 0.701236 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Dy",
"P",
"O"
],
"chemical_system": "Dy-Li-O-P",
"density": 3.6601477733860235,
"density_atomic": 0.08174965355124982,
"volume": 440.36883871845623,
"volume_molar": 7.366564258556338,
"formula_full": "Li2 Dy2 P8 O24",
"formula_reduced": "LiDy(PO3)4",
"formula_anonymous": "ABC4D12",
"energy_above_hull": 2.854921694444444,
"spacegroup": 15
},
{
"id": "jvasp-97520",
"created_at": "2022-09-04T14:36:18.011066Z",
"updated_at": "2022-09-04T14:36:18.011098Z",
"structure_string": "Li10 H18 Pt4\n1.0\n-4.159284 4.159284 4.231641\n4.159284 -4.159284 4.231641\n4.159284 4.159284 -4.231641\nLi H Pt\n10 18 4\ndirect\n0.692379 0.192380 0.202502 Li\n0.500000 0.500000 0.000000 Li\n0.510122 0.307620 0.499999 Li\n0.807620 0.010122 0.499999 Li\n0.010122 0.510122 0.202502 Li\n0.000000 0.000000 0.000000 Li\n0.489878 0.692379 0.499999 Li\n0.192380 0.989877 0.499999 Li\n0.989877 0.489878 0.797497 Li\n0.307620 0.807620 0.797497 Li\n0.062909 0.910833 0.699953 H\n0.000000 0.499999 0.499999 H\n0.499999 0.000000 0.499999 H\n0.910833 0.210880 0.847923 H\n0.362955 0.062909 0.152076 H\n0.862955 0.710880 0.300046 H\n0.410833 0.562909 0.699953 H\n0.210880 0.362955 0.300046 H\n0.710879 0.410833 0.847923 H\n0.137044 0.289120 0.699953 H\n0.089167 0.789120 0.152076 H\n0.637044 0.937090 0.847923 H\n0.589166 0.437091 0.300046 H\n0.789120 0.637044 0.699953 H\n0.937090 0.089167 0.300046 H\n0.289120 0.589166 0.152076 H\n0.437090 0.137044 0.847923 H\n0.562909 0.862955 0.152076 H\n0.159253 0.340747 0.499999 Pt\n0.659252 0.159253 0.818505 Pt\n0.340747 0.840747 0.181494 Pt\n0.840747 0.659252 0.499999 Pt\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"H",
"Pt"
],
"chemical_system": "H-Li-Pt",
"density": 4.921610982265912,
"density_atomic": 0.10928083879272356,
"volume": 292.82352106296895,
"volume_molar": 5.510701442750074,
"formula_full": "Li10 H18 Pt4",
"formula_reduced": "Li5H9Pt2",
"formula_anonymous": "A2B5C9",
"energy_above_hull": 2.457208925,
"spacegroup": 140
},
{
"id": "jvasp-97524",
"created_at": "2022-09-04T14:36:19.944902Z",
"updated_at": "2022-09-04T14:36:19.944923Z",
"structure_string": "Al6 Bi10 Cl24\n1.0\n10.304841 0.010848 6.344566\n3.549737 9.674152 6.344566\n0.015518 0.010848 12.101364\nAl Bi Cl\n6 10 24\ndirect\n0.750000 0.224874 0.275126 Al\n0.250000 0.775126 0.724874 Al\n0.775126 0.724874 0.250000 Al\n0.224874 0.275126 0.750000 Al\n0.724874 0.250000 0.775126 Al\n0.275126 0.750000 0.224874 Al\n0.087967 0.250000 0.412033 Bi\n0.912033 0.750000 0.587967 Bi\n0.829412 0.829412 0.829412 Bi\n0.412033 0.087967 0.250000 Bi\n0.750000 0.587967 0.912033 Bi\n0.250000 0.412033 0.087967 Bi\n0.170588 0.170588 0.170588 Bi\n0.670588 0.670588 0.670588 Bi\n0.587968 0.912033 0.750000 Bi\n0.329412 0.329412 0.329412 Bi\n0.696695 0.267771 0.108991 Cl\n0.573245 0.194253 0.462416 Cl\n0.232229 0.803305 0.391010 Cl\n0.305748 0.926755 0.037585 Cl\n0.391010 0.232229 0.803305 Cl\n0.803305 0.391010 0.232229 Cl\n0.608991 0.767771 0.196695 Cl\n0.891010 0.303305 0.732229 Cl\n0.426756 0.805748 0.537584 Cl\n0.805748 0.537585 0.426756 Cl\n0.926755 0.037585 0.305748 Cl\n0.108991 0.696695 0.267771 Cl\n0.767771 0.196695 0.608990 Cl\n0.462416 0.573245 0.194253 Cl\n0.732229 0.891010 0.303305 Cl\n0.303305 0.732229 0.891009 Cl\n0.037585 0.305748 0.926755 Cl\n0.962416 0.694252 0.073245 Cl\n0.196695 0.608990 0.767771 Cl\n0.194253 0.462416 0.573245 Cl\n0.267771 0.108991 0.696695 Cl\n0.694252 0.073245 0.962415 Cl\n0.073245 0.962416 0.694252 Cl\n0.537585 0.426756 0.805748 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Al",
"Bi",
"Cl"
],
"chemical_system": "Al-Bi-Cl",
"density": 4.277200869432301,
"density_atomic": 0.03320852749985039,
"volume": 1204.5098958446804,
"volume_molar": 18.13432034897401,
"formula_full": "Al6 Bi10 Cl24",
"formula_reduced": "Al3Bi5Cl12",
"formula_anonymous": "A3B5C12",
"energy_above_hull": 0.6220549354999999,
"spacegroup": 167
},
{
"id": "jvasp-97528",
"created_at": "2022-09-04T14:36:21.978538Z",
"updated_at": "2022-09-04T14:36:21.978575Z",
"structure_string": "Ca5 Mn1 Si9 Pb9 O33\n1.0\n9.808197 0.000000 0.000000\n-4.904099 8.494148 -0.000000\n-0.000000 -0.000000 10.207303\nCa Mn Si Pb O\n5 1 9 9 33\ndirect\n0.333333 0.666667 0.662173 Ca\n0.666667 0.333333 0.676345 Ca\n0.333333 0.666667 0.337827 Ca\n0.666667 0.333333 0.323655 Ca\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.000000 Mn\n0.020548 0.400516 0.851017 Si\n0.379968 0.979452 0.148983 Si\n0.406902 0.384368 0.500000 Si\n0.599484 0.620033 0.148983 Si\n0.020548 0.400516 0.148983 Si\n0.977466 0.593098 0.500000 Si\n0.379968 0.979452 0.851017 Si\n0.599484 0.620033 0.851017 Si\n0.615633 0.022535 0.500000 Si\n0.270388 0.262736 0.825951 Pb\n0.992347 0.729612 0.825951 Pb\n0.737265 0.007653 0.174049 Pb\n0.751410 0.746543 0.500000 Pb\n0.992347 0.729612 0.174049 Pb\n0.253457 0.004867 0.500000 Pb\n0.995134 0.248591 0.500000 Pb\n0.737265 0.007653 0.825951 Pb\n0.270388 0.262736 0.174049 Pb\n0.878974 0.398760 0.500000 O\n0.461562 0.868215 0.169841 O\n0.907630 0.645521 0.374089 O\n0.406652 0.538438 0.830159 O\n0.236149 0.929901 0.746166 O\n0.835549 0.344666 0.149780 O\n0.907630 0.645521 0.625911 O\n0.077652 0.370308 0.000000 O\n0.601241 0.480214 0.500000 O\n0.519786 0.121027 0.500000 O\n0.835549 0.344666 0.850219 O\n0.131786 0.593348 0.169841 O\n0.166696 0.672955 0.500000 O\n0.406652 0.538438 0.169841 O\n0.070100 0.306249 0.746166 O\n0.461562 0.868215 0.830159 O\n0.327045 0.493741 0.500000 O\n0.506260 0.833305 0.500000 O\n0.629692 0.707344 0.000000 O\n0.292656 0.922348 0.000000 O\n0.737891 0.092370 0.625911 O\n0.354479 0.262109 0.374089 O\n0.693751 0.763851 0.253834 O\n0.070100 0.306249 0.253834 O\n0.509117 0.164452 0.149780 O\n0.655335 0.490883 0.850219 O\n0.509117 0.164452 0.850219 O\n0.131786 0.593348 0.830159 O\n0.655335 0.490883 0.149780 O\n0.236149 0.929901 0.253834 O\n0.693751 0.763851 0.746166 O\n0.354479 0.262109 0.625911 O\n0.737891 0.092370 0.374089 O\n",
"nsites": 57,
"nelements": 5,
"elements": [
"Ca",
"Mn",
"Si",
"Pb",
"O"
],
"chemical_system": "Ca-Mn-O-Pb-Si",
"density": 5.664459981437806,
"density_atomic": 0.06702778144535189,
"volume": 850.3936542562193,
"volume_molar": 8.984544363757413,
"formula_full": "Ca5 Mn1 Si9 Pb9 O33",
"formula_reduced": "Ca5MnSi9(Pb3O11)3",
"formula_anonymous": "AB5C9D9E33",
"energy_above_hull": 2.5257317477434964,
"spacegroup": 174
},
{
"id": "jvasp-97529",
"created_at": "2022-09-04T14:35:43.156796Z",
"updated_at": "2022-09-04T14:35:43.156824Z",
"structure_string": "Li2 Nd2 P8 O24\n1.0\n6.424406 0.000000 2.750081\n2.292592 8.011532 3.523326\n-0.043437 -0.137216 8.980475\nLi Nd P O\n2 2 8 24\ndirect\n0.000000 0.000000 0.000000 Li\n-0.000000 0.500000 0.500000 Li\n0.218405 0.250000 0.750000 Nd\n0.781595 0.750000 0.250000 Nd\n0.436294 0.161687 0.102349 P\n0.700330 0.338313 0.397651 P\n0.563706 0.838312 0.897651 P\n0.299670 0.661687 0.602349 P\n0.325515 0.410730 0.286681 P\n0.022926 0.089270 0.213319 P\n0.674485 0.589269 0.713319 P\n0.977074 0.910730 0.786681 P\n0.999922 0.203966 0.043477 O\n0.240480 0.085461 0.238047 O\n0.563988 0.414539 0.261953 O\n0.156793 0.551266 0.655678 O\n0.363737 0.948733 0.844323 O\n0.843207 0.448733 0.344322 O\n0.636263 0.051266 0.155678 O\n0.156607 0.841413 0.634521 O\n0.632541 0.658586 0.865479 O\n0.000078 0.796033 0.956523 O\n0.367459 0.341413 0.134521 O\n0.436280 0.196781 0.926701 O\n0.559762 0.303218 0.573299 O\n0.563720 0.803218 0.073300 O\n0.440238 0.696781 0.426701 O\n0.436012 0.585461 0.738047 O\n0.759520 0.914538 0.761953 O\n0.171512 0.582078 0.262520 O\n0.016111 0.917921 0.237480 O\n0.828488 0.417921 0.737480 O\n-0.016111 0.082078 0.762520 O\n0.247365 0.296034 0.456523 O\n0.752635 0.703965 0.543477 O\n0.843393 0.158586 0.365479 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Nd",
"P",
"O"
],
"chemical_system": "Li-Nd-O-P",
"density": 3.3328802912597904,
"density_atomic": 0.07735000764346206,
"volume": 465.41689001426835,
"volume_molar": 7.785572288187118,
"formula_full": "Li2 Nd2 P8 O24",
"formula_reduced": "LiNd(PO3)4",
"formula_anonymous": "ABC4D12",
"energy_above_hull": 2.875831972222222,
"spacegroup": 15
}
]
}