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_stable&page=10165",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=10163",
"results": [
{
"id": "mp-1120715",
"created_at": "2022-09-04T14:40:42.400015Z",
"structure_string": "Ag3 Bi1 Br6\n1.0\n0.000000 5.589855 5.589855\n5.589855 0.000000 5.589855\n5.589855 5.589855 0.000000\nAg Bi Br\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Bi\n0.746425 0.746425 0.253575 Br\n0.253575 0.746425 0.253575 Br\n0.746425 0.253575 0.253575 Br\n0.253575 0.253575 0.746425 Br\n0.746425 0.253575 0.746425 Br\n0.253575 0.746425 0.746425 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ag",
"Bi",
"Br"
],
"chemical_system": "Ag-Bi-Br",
"density": 4.810628823628253,
"density_atomic": 0.028626508193122853,
"volume": 349.3265728581724,
"volume_molar": 21.0369379296031,
"formula_full": "Ag3 Bi1 Br6",
"formula_reduced": "Ag3BiBr6",
"formula_anonymous": "AB3C6",
"energy": -27.16144356,
"energy_per_atom": -2.716144356,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.95744356,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041485,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.790000Z",
"spacegroup": 225
},
{
"id": "mp-1113588",
"created_at": "2022-09-04T14:40:42.413357Z",
"structure_string": "Cs2 In1 Ag1 F6\n1.0\n0.000000 4.624924 4.624924\n4.624924 0.000000 4.624924\n4.624924 4.624924 0.000000\nCs In Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Ag\n0.770681 0.229319 0.229319 F\n0.229319 0.229319 0.770681 F\n0.229319 0.770681 0.770681 F\n0.229319 0.770681 0.229319 F\n0.770681 0.229319 0.770681 F\n0.770681 0.770681 0.229319 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"In",
"Ag",
"F"
],
"chemical_system": "Ag-Cs-F-In",
"density": 5.056538959944953,
"density_atomic": 0.0505424398402617,
"volume": 197.85352728528312,
"volume_molar": 11.915017911744757,
"formula_full": "Cs2 In1 Ag1 F6",
"formula_reduced": "Cs2InAgF6",
"formula_anonymous": "ABC2D6",
"energy": -45.22919119,
"energy_per_atom": -4.522919119,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.45719119,
"band_gap": 2.1888,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001791,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.929000Z",
"spacegroup": 225
},
{
"id": "mp-1215880",
"created_at": "2022-09-04T14:40:42.413673Z",
"structure_string": "Zr32 As20\n1.0\n3.734931 0.000000 0.000000\n0.000000 10.212681 0.000000\n0.000000 0.000000 28.800934\nZr As\n32 20\ndirect\n0.500000 0.257940 0.417986 Zr\n0.500000 0.241115 0.582863 Zr\n0.500000 0.742060 0.917986 Zr\n0.500000 0.758885 0.082863 Zr\n0.500000 0.573984 0.380664 Zr\n0.500000 0.924039 0.618915 Zr\n0.500000 0.426016 0.880664 Zr\n0.500000 0.075961 0.118915 Zr\n0.500000 0.255026 0.235837 Zr\n0.500000 0.244840 0.765358 Zr\n0.500000 0.744974 0.735837 Zr\n0.500000 0.755160 0.265358 Zr\n0.500000 0.411386 0.126467 Zr\n0.500000 0.085205 0.873552 Zr\n0.500000 0.588614 0.626467 Zr\n0.500000 0.914795 0.373552 Zr\n0.000000 0.663360 0.170962 Zr\n0.000000 0.839386 0.829882 Zr\n0.000000 0.336640 0.670962 Zr\n0.000000 0.160614 0.329882 Zr\n0.000000 0.251466 0.500579 Zr\n0.000000 0.748534 0.000579 Zr\n0.500000 0.476404 0.007525 Zr\n0.500000 0.020227 0.993284 Zr\n0.500000 0.523596 0.507525 Zr\n0.500000 0.979773 0.493284 Zr\n0.000000 0.502042 0.283320 Zr\n0.000000 0.996538 0.716551 Zr\n0.000000 0.497958 0.783320 Zr\n0.000000 0.003462 0.216551 Zr\n0.000000 0.754180 0.443763 Zr\n0.000000 0.245820 0.943763 Zr\n0.000000 0.464004 0.439760 As\n0.000000 0.038045 0.561528 As\n0.000000 0.535996 0.939760 As\n0.000000 0.961955 0.061528 As\n0.000000 0.558248 0.076702 As\n0.000000 0.946267 0.925230 As\n0.000000 0.441752 0.576702 As\n0.000000 0.053733 0.425230 As\n0.500000 0.513429 0.213889 As\n0.500000 0.985666 0.785414 As\n0.500000 0.486571 0.713889 As\n0.500000 0.014334 0.285414 As\n0.500000 0.353776 0.328570 As\n0.500000 0.142998 0.671461 As\n0.500000 0.646224 0.828570 As\n0.500000 0.857002 0.171461 As\n0.000000 0.232338 0.162870 As\n0.000000 0.268218 0.839069 As\n0.000000 0.767662 0.662870 As\n0.000000 0.731782 0.339069 As\n",
"nsites": 52,
"nelements": 2,
"elements": [
"Zr",
"As"
],
"chemical_system": "As-Zr",
"density": 6.677387275698976,
"density_atomic": 0.0473341324939743,
"volume": 1098.573001345692,
"volume_molar": 12.7226177869989,
"formula_full": "Zr32 As20",
"formula_reduced": "Zr8As5",
"formula_anonymous": "A5B8",
"energy": -415.6572093,
"energy_per_atom": -7.993407871153845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -415.6572093,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.706000Z",
"spacegroup": 26
},
{
"id": "mp-755835",
"created_at": "2022-09-04T14:40:42.422045Z",
"structure_string": "Li2 Bi2 B4 O10\n1.0\n4.392905 0.000000 0.000000\n0.000000 5.356223 0.000000\n0.000000 0.728675 7.544471\nLi Bi B O\n2 2 4 10\ndirect\n0.327883 0.839245 0.110150 Li\n0.827883 0.160755 0.889850 Li\n0.356111 0.876321 0.706317 Bi\n0.856111 0.123679 0.293683 Bi\n0.795446 0.611867 0.935084 B\n0.334428 0.565271 0.408617 B\n0.834428 0.434729 0.591383 B\n0.295446 0.388133 0.064916 B\n0.670273 0.850040 0.963334 O\n0.295061 0.844283 0.368791 O\n0.727182 0.586735 0.736030 O\n0.130523 0.598776 0.960924 O\n0.669437 0.517347 0.427319 O\n0.169437 0.482653 0.572681 O\n0.630523 0.401224 0.039076 O\n0.227182 0.413265 0.263970 O\n0.795061 0.155717 0.631209 O\n0.170273 0.149960 0.036666 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-Li-O",
"density": 5.940716472684729,
"density_atomic": 0.10139890150516075,
"volume": 177.51671598813013,
"volume_molar": 5.939059171852568,
"formula_full": "Li2 Bi2 B4 O10",
"formula_reduced": "LiBiB2O5",
"formula_anonymous": "ABC2D5",
"energy": -130.7871474,
"energy_per_atom": -7.265952633333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.9171474,
"band_gap": 3.3119,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.223000Z",
"spacegroup": 4
},
{
"id": "mp-558828",
"created_at": "2022-09-04T14:40:42.426155Z",
"structure_string": "K3 Nb3 B2 O12\n1.0\n4.458392 -7.722161 0.000000\n4.458392 7.722161 0.000000\n0.000000 0.000000 4.032865\nK Nb B O\n3 3 2 12\ndirect\n0.000000 0.596607 0.498339 K\n0.596607 0.000000 0.498339 K\n0.403393 0.403393 0.498339 K\n0.247149 0.000000 0.020111 Nb\n0.752851 0.752851 0.020111 Nb\n0.000000 0.247149 0.020111 Nb\n0.333333 0.666667 0.982239 B\n0.666667 0.333333 0.982239 B\n0.262301 0.000000 0.481445 O\n0.316370 0.811943 0.981784 O\n0.188057 0.504428 0.981784 O\n0.820908 0.000000 0.986345 O\n0.811943 0.316370 0.981784 O\n0.495572 0.683630 0.981784 O\n0.000000 0.820908 0.986345 O\n0.179092 0.179092 0.986345 O\n0.683630 0.495572 0.981784 O\n0.737699 0.737699 0.481445 O\n0.504428 0.188057 0.981784 O\n0.000000 0.262301 0.481445 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"Nb",
"B",
"O"
],
"chemical_system": "B-K-Nb-O",
"density": 3.6454724370860956,
"density_atomic": 0.07202266927010667,
"volume": 277.6903467017306,
"volume_molar": 8.361451777655118,
"formula_full": "K3 Nb3 B2 O12",
"formula_reduced": "K3Nb3(BO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -163.98364851,
"energy_per_atom": -8.1991824255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.73964851,
"band_gap": 2.3347,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000212,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.651000Z",
"spacegroup": 157
},
{
"id": "mp-849411",
"created_at": "2022-09-04T14:40:42.428882Z",
"structure_string": "Li8 V6 P16 O58\n1.0\n9.754171 0.000000 0.000000\n-4.850189 8.485855 0.000000\n-0.003029 -0.043294 14.203937\nLi V P O\n8 6 16 58\ndirect\n0.330957 0.096855 0.555351 Li\n0.907273 0.678076 0.057296 Li\n0.775863 0.083537 0.060569 Li\n0.908533 0.231516 0.556670 Li\n0.222616 0.917516 0.941970 Li\n0.088283 0.313178 0.950168 Li\n0.668153 0.899574 0.441845 Li\n0.008725 0.954723 0.490144 Li\n0.002223 0.569072 0.259786 V\n0.000734 0.438218 0.743780 V\n0.433733 0.002861 0.753141 V\n0.564895 0.998107 0.246563 V\n0.432597 0.435456 0.249606 V\n0.567159 0.564138 0.747137 V\n0.314577 0.233593 0.844226 P\n0.313510 0.089507 0.339677 P\n0.774102 0.695264 0.340950 P\n0.673719 0.339505 0.133198 P\n0.665095 0.331348 0.629769 P\n0.909864 0.681915 0.839484 P\n0.085896 0.781399 0.658402 P\n0.774444 0.094988 0.840914 P\n0.224665 0.907233 0.160417 P\n0.910232 0.224158 0.342839 P\n0.089048 0.320026 0.163281 P\n0.337402 0.666125 0.370360 P\n0.330670 0.663472 0.865989 P\n0.225071 0.305515 0.657932 P\n0.685195 0.912347 0.661774 P\n0.685374 0.768455 0.155023 P\n0.210857 0.202450 0.576535 O\n0.344852 0.260804 0.328007 O\n0.230688 0.983544 0.069334 O\n0.335808 0.086047 0.842344 O\n0.475607 0.382685 0.822251 O\n0.530340 0.344477 0.180996 O\n0.615039 0.541413 0.333175 O\n0.769024 0.759198 0.070538 O\n0.742332 0.658189 0.833798 O\n0.511248 0.187178 0.667226 O\n0.467811 0.085959 0.328820 O\n0.671811 0.481388 0.676589 O\n0.678579 0.351197 0.028766 O\n0.675610 0.335588 0.525330 O\n0.823227 0.486032 0.177868 O\n0.621335 0.102662 0.820471 O\n0.671724 0.185709 0.168340 O\n0.912310 0.657977 0.336304 O\n0.007312 0.798526 0.755057 O\n0.004473 0.797273 0.575024 O\n0.996299 0.750753 0.930011 O\n0.902697 0.522061 0.816908 O\n0.814219 0.323121 0.671112 O\n0.078069 0.739107 0.166531 O\n0.908212 0.381202 0.329162 O\n0.740056 0.081256 0.334671 O\n0.204025 0.997689 0.249452 O\n0.225200 0.020104 0.428920 O\n0.772801 0.994247 0.573472 O\n0.259677 0.918354 0.665046 O\n0.082204 0.620077 0.669126 O\n0.922341 0.262955 0.833758 O\n0.187342 0.669994 0.326934 O\n0.094924 0.478026 0.182774 O\n0.999360 0.242177 0.074923 O\n0.984581 0.216898 0.432691 O\n0.999970 0.207259 0.252129 O\n0.084437 0.340582 0.658299 O\n0.329337 0.815911 0.833270 O\n0.377518 0.898125 0.179881 O\n0.180135 0.518172 0.817157 O\n0.317604 0.641792 0.969680 O\n0.329209 0.656171 0.474509 O\n0.329953 0.517697 0.321130 O\n0.528543 0.910441 0.674053 O\n0.489825 0.812715 0.333308 O\n0.257133 0.343074 0.164781 O\n0.203609 0.209480 0.753532 O\n0.234126 0.244924 0.929630 O\n0.384092 0.461658 0.668253 O\n0.473279 0.659575 0.817946 O\n0.525185 0.618576 0.175575 O\n0.662052 0.914881 0.156535 O\n0.769407 0.020528 0.932592 O\n0.794039 0.001280 0.752895 O\n0.658358 0.742277 0.667916 O\n0.796402 0.800845 0.423175 O\n0.794261 0.794705 0.247128 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5207226347225236,
"density_atomic": 0.07484933794144648,
"volume": 1175.6951019238286,
"volume_molar": 8.045683402986185,
"formula_full": "Li8 V6 P16 O58",
"formula_reduced": "Li4V3P8O29",
"formula_anonymous": "A3B4C8D29",
"energy": -670.1268162,
"energy_per_atom": -7.615077456818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -620.0808162,
"band_gap": 0.8246,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0288132,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.146000Z",
"spacegroup": 1
},
{
"id": "mp-779166",
"created_at": "2022-09-04T14:40:42.617204Z",
"structure_string": "Li1 Co3 Ni1 O8\n1.0\n2.839164 -4.917577 0.000000\n2.839164 4.917577 0.000000\n2.839164 1.639192 5.007373\nLi Co Ni O\n1 3 1 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Ni\n0.284035 0.044373 0.195289 O\n0.270793 0.541585 0.187622 O\n0.760338 0.044373 0.195289 O\n0.760338 0.520676 0.195289 O\n0.239662 0.479324 0.804711 O\n0.239662 0.955627 0.804711 O\n0.729207 0.458415 0.812378 O\n0.715965 0.955627 0.804711 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.399189865216776,
"density_atomic": 0.09297405329899411,
"volume": 139.82395667093766,
"volume_molar": 6.477227297634828,
"formula_full": "Li1 Co3 Ni1 O8",
"formula_reduced": "LiCo3NiO8",
"formula_anonymous": "ABC3D8",
"energy": -84.45431405,
"energy_per_atom": -6.4964856961538455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.50331405,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0016806,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.816000Z",
"spacegroup": 166
},
{
"id": "mp-571608",
"created_at": "2022-09-04T14:40:42.870080Z",
"structure_string": "Yb6 Ag4\n1.0\n8.209102 0.000000 0.000000\n0.000000 8.209102 0.000000\n0.000000 0.000000 4.157930\nYb Ag\n6 4\ndirect\n0.337916 0.837916 0.500000 Yb\n0.837916 0.662084 0.500000 Yb\n0.000000 0.000000 0.000000 Yb\n0.662084 0.162084 0.500000 Yb\n0.162084 0.337916 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.870726 0.370726 0.000000 Ag\n0.129274 0.629274 0.000000 Ag\n0.370726 0.129274 0.000000 Ag\n0.629274 0.870726 0.000000 Ag\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Yb",
"Ag"
],
"chemical_system": "Ag-Yb",
"density": 8.709898551822635,
"density_atomic": 0.035688765248912874,
"volume": 280.2002235228526,
"volume_molar": 16.874051870380814,
"formula_full": "Yb6 Ag4",
"formula_reduced": "Yb3Ag2",
"formula_anonymous": "A2B3",
"energy": -24.21567296,
"energy_per_atom": -2.421567296,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.21567296,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008783,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.548000Z",
"spacegroup": 127
},
{
"id": "mp-757674",
"created_at": "2022-09-04T14:40:42.874670Z",
"structure_string": "Mg17 Si16 O48\n1.0\n8.933341 0.000000 0.000000\n0.000000 9.488114 0.000000\n0.000000 0.134818 10.858863\nMg Si O\n17 16 48\ndirect\n0.103018 0.011020 0.753081 Mg\n0.738980 0.003336 0.751509 Mg\n0.261919 0.000000 0.500000 Mg\n0.895862 0.000000 0.000000 Mg\n0.261736 0.000000 0.000000 Mg\n0.103018 0.988980 0.246919 Mg\n0.738980 0.996664 0.248491 Mg\n0.895686 0.000000 0.500000 Mg\n0.764666 0.500000 0.500000 Mg\n0.130520 0.500000 0.500000 Mg\n0.440742 0.500000 0.500000 Mg\n0.609876 0.499383 0.248350 Mg\n0.759492 0.500000 0.000000 Mg\n0.251788 0.497983 0.244244 Mg\n0.402743 0.500000 0.000000 Mg\n0.609876 0.500617 0.751650 Mg\n0.251788 0.502017 0.755756 Mg\n0.589481 0.208838 0.906942 Si\n0.409512 0.206797 0.156420 Si\n0.412343 0.211732 0.655361 Si\n0.593291 0.206383 0.405017 Si\n0.091310 0.292566 0.907830 Si\n0.086688 0.268693 0.392428 Si\n0.912783 0.290649 0.658168 Si\n0.904096 0.285746 0.150896 Si\n0.091310 0.707434 0.092170 Si\n0.904096 0.714254 0.849104 Si\n0.086688 0.731307 0.607572 Si\n0.912783 0.709351 0.341832 Si\n0.412343 0.788268 0.344639 Si\n0.409512 0.793203 0.843580 Si\n0.589481 0.791162 0.093058 Si\n0.593291 0.793617 0.594983 Si\n0.744737 0.122850 0.907767 O\n0.747635 0.118649 0.404438 O\n0.255889 0.126447 0.654588 O\n0.254073 0.119568 0.158752 O\n0.096931 0.120022 0.914519 O\n0.900322 0.114047 0.157846 O\n0.903943 0.119457 0.663120 O\n0.088252 0.100422 0.407071 O\n0.482093 0.155547 0.520246 O\n0.476049 0.152456 0.019557 O\n0.523321 0.153156 0.269619 O\n0.522588 0.155215 0.769861 O\n0.018122 0.336025 0.263330 O\n0.022526 0.345835 0.770872 O\n0.973217 0.346201 0.016477 O\n0.983496 0.337137 0.513016 O\n0.409282 0.379701 0.160543 O\n0.414131 0.385964 0.660052 O\n0.595053 0.381741 0.911497 O\n0.602087 0.379855 0.411140 O\n0.247173 0.379246 0.909604 O\n0.242988 0.362175 0.401581 O\n0.750576 0.375028 0.154596 O\n0.761080 0.382499 0.654990 O\n0.247173 0.620754 0.090396 O\n0.761080 0.617501 0.345010 O\n0.750576 0.624972 0.845404 O\n0.242988 0.637825 0.598419 O\n0.414131 0.614036 0.339948 O\n0.409282 0.620299 0.839457 O\n0.595053 0.618259 0.088503 O\n0.602087 0.620145 0.588860 O\n0.022526 0.654165 0.229128 O\n0.018122 0.663975 0.736670 O\n0.973217 0.653799 0.983523 O\n0.983496 0.662863 0.486984 O\n0.523321 0.846844 0.730381 O\n0.482093 0.844453 0.479754 O\n0.476049 0.847544 0.980443 O\n0.522588 0.844785 0.230139 O\n0.900322 0.885953 0.842154 O\n0.096931 0.879978 0.085481 O\n0.088252 0.899578 0.592929 O\n0.903943 0.880543 0.336880 O\n0.254073 0.880432 0.841248 O\n0.255889 0.873553 0.345412 O\n0.744737 0.877150 0.092233 O\n0.747635 0.881351 0.595562 O\n",
"nsites": 81,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 2.9416986848207585,
"density_atomic": 0.08800490102073807,
"volume": 920.4032850501429,
"volume_molar": 6.842960664862178,
"formula_full": "Mg17 Si16 O48",
"formula_reduced": "Mg17(SiO3)16",
"formula_anonymous": "A16B17C48",
"energy": -604.40978628,
"energy_per_atom": -7.461849213333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -571.43378628,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.562000Z",
"spacegroup": 3
},
{
"id": "mp-27081",
"created_at": "2022-09-04T14:40:42.879808Z",
"structure_string": "Li14 Fe8 P18 O64\n1.0\n13.857177 0.000000 0.000000\n0.000000 13.857177 0.000000\n0.000000 0.000000 6.387948\nLi Fe P O\n14 8 18 64\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.133868 Li\n0.500000 0.000000 0.633868 Li\n0.744642 0.106481 0.812021 Li\n0.606481 0.244642 0.312021 Li\n0.106481 0.255358 0.187979 Li\n0.244642 0.393519 0.687979 Li\n0.000000 0.500000 0.366132 Li\n0.000000 0.500000 0.866132 Li\n0.500000 0.500000 0.500000 Li\n0.755358 0.606481 0.687979 Li\n0.893519 0.744642 0.187979 Li\n0.393519 0.755358 0.312021 Li\n0.255358 0.893519 0.812021 Li\n0.196768 0.121095 0.623581 Fe\n0.878905 0.196768 0.376419 Fe\n0.378905 0.303232 0.123581 Fe\n0.696768 0.378905 0.876419 Fe\n0.303232 0.621095 0.876419 Fe\n0.621095 0.696768 0.123581 Fe\n0.121095 0.803232 0.376419 Fe\n0.803232 0.878905 0.623581 Fe\n0.000000 0.000000 0.500000 P\n0.692060 0.059995 0.383359 P\n0.246901 0.107336 0.133540 P\n0.559995 0.192060 0.883359 P\n0.892664 0.246901 0.866460 P\n0.392664 0.253099 0.633540 P\n0.059995 0.307940 0.616641 P\n0.746901 0.392664 0.366460 P\n0.192060 0.440005 0.116641 P\n0.500000 0.500000 0.000000 P\n0.807940 0.559995 0.116641 P\n0.253099 0.607336 0.366460 P\n0.940005 0.692060 0.616641 P\n0.607336 0.746901 0.633540 P\n0.107336 0.753099 0.866460 P\n0.440005 0.807940 0.883359 P\n0.753099 0.892664 0.133540 P\n0.307940 0.940005 0.383359 P\n0.728696 0.005547 0.170405 O\n0.742125 0.013072 0.573116 O\n0.583035 0.056623 0.385566 O\n0.065001 0.060462 0.649161 O\n0.939538 0.065001 0.350839 O\n0.556623 0.083035 0.885566 O\n0.187982 0.106481 0.932381 O\n0.179985 0.139957 0.312307 O\n0.338119 0.158181 0.624380 O\n0.341819 0.161881 0.124380 O\n0.730442 0.163750 0.352561 O\n0.860043 0.179985 0.687693 O\n0.893519 0.187982 0.067619 O\n0.505547 0.228696 0.670405 O\n0.663750 0.230442 0.852561 O\n0.513072 0.242125 0.073116 O\n0.013072 0.257875 0.426884 O\n0.163750 0.269558 0.647439 O\n0.005547 0.271304 0.829595 O\n0.393519 0.312018 0.432381 O\n0.360043 0.320015 0.812307 O\n0.230442 0.336250 0.147439 O\n0.841819 0.338119 0.375620 O\n0.838119 0.341819 0.875620 O\n0.679985 0.360043 0.187693 O\n0.687982 0.393519 0.567619 O\n0.056623 0.416965 0.614434 O\n0.439538 0.434999 0.149161 O\n0.565001 0.439538 0.850839 O\n0.083035 0.443377 0.114434 O\n0.242125 0.486928 0.926884 O\n0.228696 0.494453 0.329595 O\n0.771304 0.505547 0.329595 O\n0.757875 0.513072 0.926884 O\n0.916965 0.556623 0.114434 O\n0.434999 0.560462 0.850839 O\n0.560462 0.565001 0.149161 O\n0.943377 0.583035 0.614434 O\n0.312018 0.606481 0.567619 O\n0.320015 0.639957 0.187693 O\n0.161881 0.658181 0.875620 O\n0.158181 0.661881 0.375620 O\n0.769558 0.663750 0.147439 O\n0.639957 0.679985 0.812307 O\n0.606481 0.687982 0.432381 O\n0.994453 0.728696 0.829595 O\n0.836250 0.730442 0.647439 O\n0.986928 0.742125 0.426884 O\n0.486928 0.757875 0.073116 O\n0.336250 0.769558 0.852561 O\n0.494453 0.771304 0.670405 O\n0.106481 0.812018 0.067619 O\n0.139957 0.820015 0.687693 O\n0.269558 0.836250 0.352561 O\n0.658181 0.838119 0.124380 O\n0.661881 0.841819 0.624380 O\n0.820015 0.860043 0.312307 O\n0.812018 0.893519 0.932381 O\n0.443377 0.916965 0.885566 O\n0.060462 0.934999 0.350839 O\n0.934999 0.939538 0.649161 O\n0.416965 0.943377 0.385566 O\n0.257875 0.986928 0.573116 O\n0.271304 0.994453 0.170405 O\n",
"nsites": 104,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.8772900054710946,
"density_atomic": 0.08478566649603435,
"volume": 1226.6224268563644,
"volume_molar": 7.10278164798253,
"formula_full": "Li14 Fe8 P18 O64",
"formula_reduced": "Li7Fe4P9O32",
"formula_anonymous": "A4B7C9D32",
"energy": -771.0898244399999,
"energy_per_atom": -7.414325234999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -709.07382444,
"band_gap": 2.1625,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.2765585,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.456000Z",
"spacegroup": 114
},
{
"id": "mp-1187391",
"created_at": "2022-09-04T14:40:42.883097Z",
"structure_string": "Tc6 C2\n1.0\n2.668607 -4.622163 0.000000\n2.668607 4.622163 0.000000\n0.000000 0.000000 4.097025\nTc C\n6 2\ndirect\n0.174353 0.348706 0.250000 Tc\n0.651294 0.825647 0.250000 Tc\n0.174353 0.825647 0.250000 Tc\n0.825647 0.651294 0.750000 Tc\n0.348706 0.174353 0.750000 Tc\n0.825647 0.174353 0.750000 Tc\n0.333333 0.666667 0.750000 C\n0.666667 0.333333 0.250000 C\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Tc",
"C"
],
"chemical_system": "C-Tc",
"density": 10.055119078677807,
"density_atomic": 0.07915192831006918,
"volume": 101.07144792052141,
"volume_molar": 7.608331077429865,
"formula_full": "Tc6 C2",
"formula_reduced": "Tc3C",
"formula_anonymous": "AB3",
"energy": -72.2596141,
"energy_per_atom": -9.0324517625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.2596141,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0280034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.342000Z",
"spacegroup": 194
},
{
"id": "mp-758217",
"created_at": "2022-09-04T14:40:42.882812Z",
"structure_string": "Li6 V4 H8 O4 F20\n1.0\n6.435550 0.000000 0.000000\n0.000000 7.844526 0.000000\n0.000000 7.111686 9.507502\nLi V H O F\n6 4 8 4 20\ndirect\n0.727101 0.717046 0.776897 Li\n0.733467 0.231639 0.770689 Li\n0.277432 0.773523 0.729138 Li\n0.266533 0.231639 0.270689 Li\n0.722568 0.773523 0.229138 Li\n0.272899 0.717046 0.276897 Li\n0.018549 0.746002 0.002840 V\n0.480230 0.249581 0.002146 V\n0.981451 0.746002 0.502840 V\n0.519770 0.249581 0.502146 V\n0.073128 0.363063 0.967458 H\n0.413841 0.899497 0.955608 H\n0.924683 0.119695 0.530987 H\n0.926872 0.363063 0.467458 H\n0.588865 0.636688 0.526757 H\n0.586159 0.899497 0.455608 H\n0.075317 0.119695 0.030987 H\n0.411135 0.636688 0.026757 H\n0.165177 0.243428 0.996233 O\n0.328318 0.769376 0.985595 O\n0.834823 0.243428 0.496233 O\n0.671682 0.769376 0.485595 O\n0.773538 0.266486 0.989198 F\n0.019375 0.653452 0.885355 F\n0.734691 0.720039 0.017753 F\n0.991167 0.021673 0.843511 F\n0.936929 0.478016 0.665606 F\n0.504860 0.116212 0.901836 F\n0.983867 0.844462 0.618552 F\n0.477879 0.546829 0.822249 F\n0.226462 0.266486 0.489198 F\n0.525698 0.952322 0.681067 F\n0.980625 0.653452 0.385355 F\n0.559570 0.373354 0.604070 F\n0.008833 0.021673 0.343511 F\n0.265309 0.720039 0.517753 F\n0.063071 0.478016 0.165606 F\n0.495140 0.116212 0.401836 F\n0.016133 0.844462 0.118552 F\n0.522121 0.546829 0.322249 F\n0.474302 0.952322 0.181067 F\n0.440430 0.373354 0.104070 F\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Li",
"V",
"H",
"O",
"F"
],
"chemical_system": "F-H-Li-O-V",
"density": 2.412892010241077,
"density_atomic": 0.08750452050070667,
"volume": 479.9752031057734,
"volume_molar": 6.882091034315611,
"formula_full": "Li6 V4 H8 O4 F20",
"formula_reduced": "Li3V2H4(OF5)2",
"formula_anonymous": "A2B2C3D4E10",
"energy": -241.45692019,
"energy_per_atom": -5.748974290238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.66892019,
"band_gap": 0.7545000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0032131,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.211000Z",
"spacegroup": 7
}
]
}