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=11462",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=11460",
"results": [
{
"id": "mp-865931",
"created_at": "2022-09-04T14:46:36.105418Z",
"structure_string": "Ti2 Tc1 Pd1\n1.0\n0.000000 3.132056 3.132056\n3.132056 0.000000 3.132056\n3.132056 3.132056 0.000000\nTi Tc Pd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Tc",
"Pd"
],
"chemical_system": "Pd-Tc-Ti",
"density": 8.111005235213087,
"density_atomic": 0.06509407204092581,
"volume": 61.449527961396065,
"volume_molar": 9.251442675477074,
"formula_full": "Ti2 Tc1 Pd1",
"formula_reduced": "Ti2TcPd",
"formula_anonymous": "ABC2",
"energy": -33.51110304,
"energy_per_atom": -8.37777576,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.51110304,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012692,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.761000Z",
"spacegroup": 225
},
{
"id": "mp-1183933",
"created_at": "2022-09-04T14:46:36.350064Z",
"structure_string": "Cs1 Np1 O3\n1.0\n4.391044 0.000000 0.000000\n0.000000 4.391044 0.000000\n0.000000 0.000000 4.391044\nCs Np O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Np\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"Np",
"O"
],
"chemical_system": "Cs-Np-O",
"density": 8.196376452751363,
"density_atomic": 0.0590563548715855,
"volume": 84.66489357279501,
"volume_molar": 10.197278130515818,
"formula_full": "Cs1 Np1 O3",
"formula_reduced": "CsNpO3",
"formula_anonymous": "ABC3",
"energy": -43.60915148,
"energy_per_atom": -8.721830296,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.54815148,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.566000Z",
"spacegroup": 221
},
{
"id": "mp-775783",
"created_at": "2022-09-04T14:46:36.105150Z",
"structure_string": "Hf16 N16 O8\n1.0\n8.678219 0.000000 0.000000\n-2.871182 8.262062 0.000000\n-2.898255 -4.127127 7.155919\nHf N O\n16 16 8\ndirect\n0.989337 0.490822 0.000726 Hf\n0.534392 0.748806 0.291713 Hf\n0.250684 0.213141 0.965338 Hf\n0.246415 0.720512 0.471747 Hf\n0.952497 0.238462 0.209905 Hf\n0.497783 0.000037 0.999402 Hf\n0.510668 0.503226 0.499449 Hf\n0.719147 0.463252 0.259606 Hf\n0.220700 0.976346 0.259950 Hf\n0.007828 0.011638 0.511115 Hf\n0.292891 0.532653 0.747083 Hf\n0.773391 0.025320 0.736934 Hf\n0.042636 0.760421 0.786695 Hf\n0.752233 0.790215 0.032982 Hf\n0.748081 0.283293 0.535225 Hf\n0.465920 0.251696 0.707590 Hf\n0.967247 0.514103 0.236829 N\n0.260844 0.766947 0.728102 N\n0.524602 0.769484 0.539352 N\n0.013053 0.044712 0.271653 N\n0.273226 0.011172 0.046179 N\n0.455060 0.464348 0.224552 N\n0.987222 0.955773 0.727816 N\n0.241495 0.965708 0.511352 N\n0.547858 0.541080 0.774102 N\n0.468039 0.229732 0.455961 N\n0.727429 0.986918 0.953620 N\n0.735033 0.225504 0.268927 N\n0.777410 0.547301 0.536113 N\n0.226384 0.275923 0.740419 N\n0.756904 0.030325 0.482101 N\n0.731685 0.266909 0.779663 N\n0.954946 0.722103 0.990778 O\n0.491379 0.763878 0.037632 O\n0.048857 0.277347 0.012992 O\n0.272218 0.735363 0.214328 O\n0.221972 0.447328 0.466136 O\n0.766653 0.724535 0.254432 O\n0.039202 0.493439 0.771148 O\n0.506680 0.230225 0.960354 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Hf",
"N",
"O"
],
"chemical_system": "Hf-N-O",
"density": 10.382242962366973,
"density_atomic": 0.07796066231800175,
"volume": 513.0792737090906,
"volume_molar": 7.7245890182867765,
"formula_full": "Hf16 N16 O8",
"formula_reduced": "Hf2N2O",
"formula_anonymous": "AB2C2",
"energy": -433.40664504000006,
"energy_per_atom": -10.835166126,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -422.13464504,
"band_gap": 2.0671,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.496000Z",
"spacegroup": 1
},
{
"id": "mp-1094233",
"created_at": "2022-09-04T14:46:52.214947Z",
"structure_string": "Mg2 Sn4\n1.0\n2.922457 4.845051 0.000000\n-2.922457 4.845051 0.000000\n0.000000 3.942601 5.461687\nMg Sn\n2 4\ndirect\n0.086243 0.913757 0.250000 Mg\n0.913757 0.086243 0.750000 Mg\n0.241679 0.428410 0.742320 Sn\n0.571590 0.758321 0.757680 Sn\n0.428410 0.241679 0.242320 Sn\n0.758321 0.571590 0.257680 Sn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Sn"
],
"chemical_system": "Mg-Sn",
"density": 5.6198020111458,
"density_atomic": 0.038792517450927426,
"volume": 154.66900305168403,
"volume_molar": 15.52397512643518,
"formula_full": "Mg2 Sn4",
"formula_reduced": "MgSn2",
"formula_anonymous": "AB2",
"energy": -19.4365996,
"energy_per_atom": -3.239433266666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.4365996,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031338,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.481000Z",
"spacegroup": 15
},
{
"id": "mp-26771",
"created_at": "2022-09-04T14:46:36.115242Z",
"structure_string": "Li8 Cr4 P8 O28\n1.0\n-7.546890 0.051140 0.072260\n3.444518 6.686860 5.681038\n3.393897 6.769710 -5.536193\nLi Cr P O\n8 4 8 28\ndirect\n0.713119 0.893386 0.393419 Li\n0.713136 0.393399 0.893441 Li\n0.286862 0.106663 0.606489 Li\n0.286817 0.606596 0.106490 Li\n0.713875 0.143065 0.143187 Li\n0.713890 0.643062 0.643121 Li\n0.286149 0.356928 0.356729 Li\n0.286106 0.856971 0.856881 Li\n0.299640 0.271108 0.028535 Cr\n0.700429 0.728754 0.971551 Cr\n0.300046 0.771210 0.528807 Cr\n0.700645 0.228740 0.471658 Cr\n0.913750 0.972951 0.718201 P\n0.913766 0.473020 0.218126 P\n0.308713 0.915606 0.170510 P\n0.308744 0.415646 0.670426 P\n0.691168 0.084328 0.829536 P\n0.691213 0.584344 0.329528 P\n0.086296 0.027026 0.281880 P\n0.086269 0.527027 0.781874 P\n0.904256 0.078025 0.826242 O\n0.904252 0.578035 0.326193 O\n0.095717 0.921995 0.173769 O\n0.095701 0.422058 0.673662 O\n0.420737 0.084205 0.115232 O\n0.420840 0.584259 0.615254 O\n0.579087 0.915753 0.884738 O\n0.579301 0.415729 0.384804 O\n0.800400 0.805052 0.774165 O\n0.800533 0.305088 0.274150 O\n0.199459 0.194938 0.225756 O\n0.199547 0.694931 0.725944 O\n0.417739 0.855894 0.340416 O\n0.417754 0.355892 0.840300 O\n0.803407 0.033187 0.548894 O\n0.803241 0.533235 0.048827 O\n0.582278 0.144151 0.659597 O\n0.582105 0.644057 0.159633 O\n0.196710 0.966826 0.451140 O\n0.196578 0.466741 0.951102 O\n0.258414 0.309277 0.560055 O\n0.258428 0.809165 0.060204 O\n0.130495 0.996313 0.745042 O\n0.130440 0.496276 0.244977 O\n0.741509 0.690809 0.439806 O\n0.741505 0.190814 0.939823 O\n0.869498 0.003749 0.254963 O\n0.869435 0.503716 0.754922 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.7866185018263683,
"density_atomic": 0.08396952326436692,
"volume": 571.6359714092738,
"volume_molar": 7.171817256887463,
"formula_full": "Li8 Cr4 P8 O28",
"formula_reduced": "Li2CrP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -362.02470883,
"energy_per_atom": -7.5421814339583335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.79270883,
"band_gap": 3.2552000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.633000Z",
"spacegroup": 12
},
{
"id": "mp-862866",
"created_at": "2022-09-04T14:46:36.125626Z",
"structure_string": "Pa2 Te6\n1.0\n3.351066 -5.804216 0.000000\n3.351066 5.804216 0.000000\n0.000000 0.000000 5.660660\nPa Te\n2 6\ndirect\n0.666667 0.333333 0.250000 Pa\n0.333333 0.666667 0.750000 Pa\n0.824442 0.175558 0.750000 Te\n0.351117 0.175558 0.750000 Te\n0.824442 0.648883 0.750000 Te\n0.175558 0.824442 0.250000 Te\n0.648883 0.824442 0.250000 Te\n0.175558 0.351117 0.250000 Te\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pa",
"Te"
],
"chemical_system": "Pa-Te",
"density": 9.257799053133144,
"density_atomic": 0.036330081614016525,
"volume": 220.20319373335832,
"volume_molar": 16.57618285579792,
"formula_full": "Pa2 Te6",
"formula_reduced": "PaTe3",
"formula_anonymous": "AB3",
"energy": -43.82187798,
"energy_per_atom": -5.4777347475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.28987798,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014216,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.384000Z",
"spacegroup": 194
},
{
"id": "mp-759700",
"created_at": "2022-09-04T14:46:53.246400Z",
"structure_string": "V6 O2 F22\n1.0\n5.262401 0.000000 0.000000\n0.000000 5.457943 0.000000\n0.000000 2.642339 14.658068\nV O F\n6 2 22\ndirect\n0.024612 0.377023 0.669675 V\n0.500156 0.250057 0.999962 V\n0.007893 0.093727 0.334162 V\n0.507893 0.906273 0.665838 V\n0.000156 0.749943 0.000038 V\n0.524612 0.622977 0.330325 V\n0.705562 0.874183 0.311354 O\n0.205562 0.125817 0.688646 O\n0.790269 0.392791 0.308930 F\n0.713322 0.220294 0.642806 F\n0.293103 0.277772 0.356601 F\n0.907615 0.385414 0.780602 F\n0.585694 0.208106 0.116423 F\n0.912179 0.035500 0.449939 F\n0.412925 0.291086 0.883661 F\n0.075977 0.120586 0.216444 F\n0.412179 0.964500 0.550061 F\n0.802026 0.060386 0.975390 F\n0.793103 0.722228 0.643399 F\n0.302026 0.939614 0.024610 F\n0.213322 0.779706 0.357194 F\n0.575977 0.879414 0.783556 F\n0.912925 0.708914 0.116339 F\n0.570705 0.522443 0.448802 F\n0.085694 0.791894 0.883577 F\n0.407615 0.614586 0.219398 F\n0.070705 0.477557 0.551198 F\n0.697964 0.560055 0.975528 F\n0.290269 0.607209 0.691070 F\n0.197964 0.439945 0.024472 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 2.9802909404991333,
"density_atomic": 0.07125766517178661,
"volume": 421.00733903751376,
"volume_molar": 8.45121818892317,
"formula_full": "V6 O2 F22",
"formula_reduced": "V3OF11",
"formula_anonymous": "AB3C11",
"energy": -193.26159668,
"energy_per_atom": -6.442053222666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.52359668,
"band_gap": 2.1723000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0011042,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.024000Z",
"spacegroup": 4
},
{
"id": "mp-1247642",
"created_at": "2022-09-04T14:46:53.231797Z",
"structure_string": "Ca8 Mn7 Cr1 O24\n1.0\n7.611072 0.000000 0.000000\n0.000000 7.611072 0.000000\n0.000000 0.000000 7.611072\nCa Mn Cr O\n8 7 1 24\ndirect\n0.251148 0.251148 0.251148 Ca\n0.251148 0.251148 0.748852 Ca\n0.251148 0.748852 0.251148 Ca\n0.251148 0.748852 0.748852 Ca\n0.748852 0.251148 0.251148 Ca\n0.748852 0.251148 0.748852 Ca\n0.748852 0.748852 0.251148 Ca\n0.748852 0.748852 0.748852 Ca\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.250970 O\n0.000000 0.000000 0.749030 O\n0.000000 0.500000 0.250153 O\n0.000000 0.500000 0.749847 O\n0.500000 0.000000 0.250153 O\n0.500000 0.000000 0.749847 O\n0.500000 0.500000 0.249899 O\n0.500000 0.500000 0.750101 O\n0.250970 0.000000 0.000000 O\n0.250153 0.000000 0.500000 O\n0.250153 0.500000 0.000000 O\n0.249899 0.500000 0.500000 O\n0.749030 0.000000 0.000000 O\n0.749847 0.000000 0.500000 O\n0.749847 0.500000 0.000000 O\n0.750101 0.500000 0.500000 O\n0.000000 0.250970 0.000000 O\n0.000000 0.250153 0.500000 O\n0.000000 0.749030 0.000000 O\n0.000000 0.749847 0.500000 O\n0.500000 0.250153 0.000000 O\n0.500000 0.249899 0.500000 O\n0.500000 0.749847 0.000000 O\n0.500000 0.750101 0.500000 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 4.297963463956665,
"density_atomic": 0.0907240648386521,
"volume": 440.89735255070264,
"volume_molar": 6.637864794429191,
"formula_full": "Ca8 Mn7 Cr1 O24",
"formula_reduced": "Ca8Mn7CrO24",
"formula_anonymous": "AB7C8D24",
"energy": -305.59019575,
"energy_per_atom": -7.63975489375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.42719575,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.3263898,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.316000Z",
"spacegroup": 221
},
{
"id": "mp-1039088",
"created_at": "2022-09-04T14:46:36.129949Z",
"structure_string": "Ce1 Mg5\n1.0\n1.567508 6.443165 0.000000\n-1.567508 6.443165 0.000000\n0.000000 1.938343 7.473380\nCe Mg\n1 5\ndirect\n0.612492 0.612492 0.274127 Ce\n0.994384 0.994384 0.994609 Mg\n0.337517 0.337517 0.336426 Mg\n0.939567 0.939567 0.620348 Mg\n0.666352 0.666352 0.671932 Mg\n0.283022 0.283022 0.935891 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg",
"density": 2.8780532005977753,
"density_atomic": 0.039746159420177805,
"volume": 150.95798153906662,
"volume_molar": 15.151503561229012,
"formula_full": "Ce1 Mg5",
"formula_reduced": "CeMg5",
"formula_anonymous": "AB5",
"energy": -13.607820269999998,
"energy_per_atom": -2.2679700449999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.607820269999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4004224,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.917000Z",
"spacegroup": 8
},
{
"id": "mp-1045861",
"created_at": "2022-09-04T14:46:52.236730Z",
"structure_string": "Ca2 Mn9 O13\n1.0\n1.581517 5.203060 0.000000\n-1.581517 5.203060 0.000000\n0.000000 2.700422 16.966217\nCa Mn O\n2 9 13\ndirect\n0.770936 0.770936 0.230477 Ca\n0.229064 0.229064 0.769523 Ca\n0.500000 0.500000 0.500000 Mn\n0.347091 0.347091 0.040059 Mn\n0.652909 0.652909 0.959941 Mn\n0.241605 0.241605 0.419673 Mn\n0.758395 0.758395 0.580327 Mn\n0.053224 0.053224 0.123037 Mn\n0.946776 0.946776 0.876963 Mn\n0.000303 0.000303 0.332559 Mn\n0.999697 0.999697 0.667441 Mn\n0.000000 0.000000 0.000000 O\n0.115560 0.115560 0.226503 O\n0.884440 0.884440 0.773497 O\n0.699157 0.699157 0.067294 O\n0.300843 0.300843 0.932706 O\n0.407412 0.407412 0.141007 O\n0.592588 0.592588 0.858993 O\n0.361288 0.361288 0.320937 O\n0.638712 0.638712 0.679063 O\n0.616345 0.616345 0.386393 O\n0.383655 0.383655 0.613607 O\n0.858306 0.858306 0.469332 O\n0.141694 0.141694 0.530668 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.6541032703413165,
"density_atomic": 0.08595349293340675,
"volume": 279.2207644033061,
"volume_molar": 7.006278109797944,
"formula_full": "Ca2 Mn9 O13",
"formula_reduced": "Ca2Mn9O13",
"formula_anonymous": "A2B9C13",
"energy": -203.70032377,
"energy_per_atom": -8.487513490416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.75732377,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.0302902,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.665000Z",
"spacegroup": 12
},
{
"id": "mp-1025285",
"created_at": "2022-09-04T14:47:00.919696Z",
"structure_string": "Ce2 Re2 Si2 C1\n1.0\n2.053887 5.523747 0.000000\n-2.053887 5.523747 0.000000\n0.000000 4.334712 5.514916\nCe Re Si C\n2 2 2 1\ndirect\n0.429402 0.429402 0.298480 Ce\n0.570598 0.570598 0.701520 Ce\n0.792491 0.792491 0.093592 Re\n0.207509 0.207509 0.906408 Re\n0.855721 0.855721 0.688081 Si\n0.144279 0.144279 0.311919 Si\n0.000000 0.000000 0.000000 C\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Ce",
"Re",
"Si",
"C"
],
"chemical_system": "C-Ce-Re-Si",
"density": 9.565360502572437,
"density_atomic": 0.05593953058488121,
"volume": 125.13512227955471,
"volume_molar": 10.765447434104152,
"formula_full": "Ce2 Re2 Si2 C1",
"formula_reduced": "Ce2Re2Si2C",
"formula_anonymous": "AB2C2D2",
"energy": -60.57891385999999,
"energy_per_atom": -8.65413055142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.72091386000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.575376,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.880000Z",
"spacegroup": 12
},
{
"id": "mp-1020717",
"created_at": "2022-09-04T14:46:36.114374Z",
"structure_string": "Zn8 Si4 O16\n1.0\n-2.908899 4.260562 5.819938\n2.908899 -4.260562 5.819938\n2.908899 4.260562 -5.819938\nZn Si O\n8 4 16\ndirect\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.781729 0.750000 0.031729 Zn\n0.218271 0.250000 0.968271 Zn\n0.375472 0.375472 0.500000 Zn\n0.624528 0.124528 0.000000 Zn\n0.375472 0.875472 0.000000 Zn\n0.624528 0.624528 0.500000 Zn\n0.003720 0.620750 0.382970 Si\n0.996280 0.379250 0.617030 Si\n0.737780 0.120750 0.617030 Si\n0.262220 0.879250 0.382970 Si\n0.537613 0.750000 0.787613 O\n0.462387 0.250000 0.212387 O\n0.036239 0.750000 0.286239 O\n0.963761 0.250000 0.713761 O\n0.244208 0.987333 0.256875 O\n0.755792 0.012667 0.743125 O\n0.230459 0.487333 0.743125 O\n0.769541 0.512667 0.256875 O\n0.631562 0.358572 0.744097 O\n0.368438 0.112534 0.727010 O\n0.114475 0.858572 0.727010 O\n0.885525 0.612534 0.744097 O\n0.368438 0.641428 0.255903 O\n0.631562 0.887466 0.272990 O\n0.885525 0.141428 0.272990 O\n0.114475 0.387466 0.255903 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zn",
"Si",
"O"
],
"chemical_system": "O-Si-Zn",
"density": 5.131536461944891,
"density_atomic": 0.09704745481161246,
"volume": 288.51864332097443,
"volume_molar": 6.205356721296936,
"formula_full": "Zn8 Si4 O16",
"formula_reduced": "Zn2SiO4",
"formula_anonymous": "AB2C4",
"energy": -176.04842003,
"energy_per_atom": -6.2874435725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.05642003,
"band_gap": 2.1159000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.927000Z",
"spacegroup": 74
}
]
}