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=total_magnetization&page=10127",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=10125",
"results": [
{
"id": "mp-1105401",
"created_at": "2022-09-04T14:42:55.768651Z",
"structure_string": "Na2 Y2 Mn2 W2 O12\n1.0\n5.476254 0.000000 -0.019371\n0.000000 5.677692 0.000000\n0.008981 0.000000 7.999255\nNa Y Mn W O\n2 2 2 2 12\ndirect\n0.253231 0.737516 0.000966 Na\n0.746769 0.237516 0.999034 Na\n0.266008 0.836422 0.501751 Y\n0.733992 0.336422 0.498249 Y\n0.752839 0.780232 0.242992 Mn\n0.247161 0.280232 0.757008 Mn\n0.762679 0.769641 0.756510 W\n0.237321 0.269641 0.243490 W\n0.569056 0.045156 0.677097 O\n0.430944 0.545156 0.322903 O\n0.530381 0.078720 0.321045 O\n0.469619 0.578720 0.678955 O\n0.937849 0.436058 0.224878 O\n0.062151 0.936058 0.775122 O\n0.910669 0.465208 0.784746 O\n0.089331 0.965208 0.215254 O\n0.866341 0.725467 0.506936 O\n0.133659 0.225467 0.493064 O\n0.670307 0.808988 0.979485 O\n0.329693 0.308988 0.020515 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Na",
"Y",
"Mn",
"W",
"O"
],
"chemical_system": "Mn-Na-O-W-Y",
"density": 5.964296994526238,
"density_atomic": 0.08041245411373461,
"volume": 248.71769205939404,
"volume_molar": 7.489064755420027,
"formula_full": "Na2 Y2 Mn2 W2 O12",
"formula_reduced": "NaYMnWO6",
"formula_anonymous": "ABCDE6",
"energy": -172.78869716999998,
"energy_per_atom": -8.6394348585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.33269717,
"band_gap": 2.7564,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9990905,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.341000Z",
"spacegroup": 4
},
{
"id": "mp-775876",
"created_at": "2022-09-04T14:48:18.348280Z",
"structure_string": "Na2 Li2 Mn2 P4 O14\n1.0\n6.635298 0.000000 0.000000\n0.759041 6.655362 0.000000\n0.540858 2.706413 6.483103\nNa Li Mn P O\n2 2 2 4 14\ndirect\n0.860924 0.269272 0.149449 Na\n0.156555 0.666292 0.886654 Na\n0.646067 0.658040 0.035795 Li\n0.110046 0.000972 0.485262 Li\n0.661221 0.130381 0.750758 Mn\n0.354967 0.909589 0.208133 Mn\n0.854602 0.776927 0.255004 P\n0.602845 0.660173 0.656279 P\n0.383466 0.352258 0.344662 P\n0.153286 0.219538 0.754045 P\n0.917509 0.613940 0.155838 O\n0.001130 0.085919 0.705471 O\n0.768575 0.638158 0.481660 O\n0.688068 0.802212 0.752063 O\n0.677923 0.938875 0.131354 O\n0.600720 0.425447 0.815489 O\n0.596248 0.258289 0.424325 O\n0.400587 0.761298 0.551384 O\n0.388254 0.585644 0.177794 O\n0.335481 0.059680 0.866423 O\n0.275171 0.203915 0.274151 O\n0.242462 0.382059 0.531682 O\n0.022512 0.903746 0.280970 O\n0.058090 0.364900 0.858381 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Na",
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-Na-O-P",
"density": 3.0022627470210383,
"density_atomic": 0.08382937054251849,
"volume": 286.2958393302874,
"volume_molar": 7.183807681038895,
"formula_full": "Na2 Li2 Mn2 P4 O14",
"formula_reduced": "NaLiMnP2O7",
"formula_anonymous": "ABCD2E7",
"energy": -178.04537073,
"energy_per_atom": -7.41855711375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.09137073,
"band_gap": 3.8104,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9990982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:10.445000Z",
"spacegroup": 1
},
{
"id": "mp-754977",
"created_at": "2022-09-04T14:39:43.007488Z",
"structure_string": "Li2 Fe2 O4\n1.0\n1.487871 -2.577069 0.000000\n1.487871 2.577069 0.000000\n0.000000 0.000000 10.079510\nLi Fe O\n2 2 4\ndirect\n0.333333 0.666667 0.239953 Li\n0.666667 0.333333 0.739953 Li\n0.333333 0.666667 0.499810 Fe\n0.666667 0.333333 0.999810 Fe\n0.333333 0.666667 0.887493 O\n0.000000 0.000000 0.113860 O\n0.000000 0.000000 0.613860 O\n0.666667 0.333333 0.387493 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 4.072462084548668,
"density_atomic": 0.10349735367438827,
"volume": 77.29666233949034,
"volume_molar": 5.8186422610825215,
"formula_full": "Li2 Fe2 O4",
"formula_reduced": "LiFeO2",
"formula_anonymous": "ABC2",
"energy": -55.79908857,
"energy_per_atom": -6.97488607125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.53908857,
"band_gap": 1.4392999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9991028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.507000Z",
"spacegroup": 186
},
{
"id": "mp-8720",
"created_at": "2022-09-04T14:41:49.037816Z",
"structure_string": "Rb4 Mn2 Te4\n1.0\n-3.578473 3.869359 7.415085\n3.578473 -3.869359 7.415085\n3.578473 3.869359 -7.415085\nRb Mn Te\n4 2 4\ndirect\n0.467680 0.143663 0.324017 Rb\n0.819646 0.643663 0.175983 Rb\n0.532320 0.856337 0.675983 Rb\n0.180354 0.356337 0.824017 Rb\n0.000000 0.750000 0.750000 Mn\n0.000000 0.250000 0.250000 Mn\n0.085017 0.896504 0.188514 Te\n0.914983 0.103496 0.811486 Te\n0.292010 0.603496 0.688514 Te\n0.707990 0.396504 0.311486 Te\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Mn",
"Te"
],
"chemical_system": "Mn-Rb-Te",
"density": 3.8902522542243836,
"density_atomic": 0.024349334991051772,
"volume": 410.6888341580966,
"volume_molar": 24.732259678603537,
"formula_full": "Rb4 Mn2 Te4",
"formula_reduced": "Rb2MnTe2",
"formula_anonymous": "AB2C2",
"energy": -44.07315186,
"energy_per_atom": -4.407315186,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.38515186,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9991038,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.265000Z",
"spacegroup": 72
},
{
"id": "mp-1196925",
"created_at": "2022-09-04T14:40:23.565597Z",
"structure_string": "Fe2 H24 N6 O6 F12\n1.0\n5.759794 3.325418 3.980321\n-5.759792 3.325401 3.980334\n-0.000014 -6.650827 3.980334\nFe H N O F\n2 24 6 6 12\ndirect\n0.789345 0.789337 0.789333 Fe\n0.289345 0.289333 0.289337 Fe\n0.436317 0.644923 0.861816 H\n0.644917 0.861816 0.436322 H\n0.861812 0.436320 0.644923 H\n0.936317 0.361816 0.144923 H\n0.361812 0.144923 0.936320 H\n0.144917 0.936322 0.361816 H\n0.336815 0.859407 0.061487 H\n0.859403 0.061489 0.336820 H\n0.061484 0.336819 0.859407 H\n0.836815 0.561487 0.359407 H\n0.561484 0.359407 0.836819 H\n0.359403 0.836820 0.561489 H\n0.147445 0.723971 0.031839 H\n0.723966 0.031838 0.147450 H\n0.031832 0.147450 0.723971 H\n0.647445 0.531839 0.223971 H\n0.531832 0.223971 0.647450 H\n0.223966 0.647450 0.531838 H\n0.336752 0.651403 0.121039 H\n0.651399 0.121038 0.336758 H\n0.121034 0.336757 0.651402 H\n0.836752 0.621039 0.151403 H\n0.621034 0.151402 0.836757 H\n0.151399 0.836758 0.621038 H\n0.283853 0.729293 0.032079 N\n0.729288 0.032079 0.283859 N\n0.032073 0.283856 0.729294 N\n0.783853 0.532079 0.229293 N\n0.532073 0.229294 0.783856 N\n0.229288 0.783859 0.532079 N\n0.306801 0.662099 0.859652 O\n0.662096 0.859651 0.306806 O\n0.859645 0.306810 0.662099 O\n0.806801 0.359652 0.162099 O\n0.359645 0.162099 0.806810 O\n0.162096 0.806806 0.359651 O\n0.616595 0.606708 0.854161 F\n0.606704 0.854164 0.616597 F\n0.854159 0.616599 0.606707 F\n0.116595 0.354161 0.106708 F\n0.354159 0.106707 0.116599 F\n0.106704 0.116597 0.354164 F\n0.982226 0.939164 0.717108 F\n0.939159 0.717109 0.982228 F\n0.717100 0.982223 0.939159 F\n0.482226 0.217108 0.439164 F\n0.217100 0.439159 0.482223 F\n0.439159 0.482228 0.217109 F\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Fe",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-Fe-H-N-O",
"density": 1.974439846507891,
"density_atomic": 0.1093068435341788,
"volume": 457.4279009746143,
"volume_molar": 5.509390414440937,
"formula_full": "Fe2 H24 N6 O6 F12",
"formula_reduced": "FeH12N3(OF2)3",
"formula_anonymous": "AB3C3D6E12",
"energy": -264.91704219,
"energy_per_atom": -5.2983408438,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.57304219,
"band_gap": 3.5115,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9991049,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.362000Z",
"spacegroup": 161
},
{
"id": "mp-770673",
"created_at": "2022-09-04T14:46:18.382029Z",
"structure_string": "V5 Sb1 P6 O24\n1.0\n7.416337 -4.384083 0.000000\n7.416337 4.384083 0.000000\n4.824736 0.000000 7.137517\nV Sb P O\n5 1 6 24\ndirect\n0.000499 0.000499 0.000499 V\n0.354550 0.354550 0.354550 V\n0.498713 0.498713 0.498713 V\n0.143643 0.143643 0.143643 V\n0.642648 0.642648 0.642648 V\n0.849866 0.849866 0.849866 Sb\n0.440547 0.747708 0.053489 P\n0.747708 0.053489 0.440547 P\n0.053489 0.440547 0.747708 P\n0.956781 0.539138 0.258181 P\n0.258181 0.956781 0.539138 P\n0.539138 0.258181 0.956781 P\n0.686450 0.889617 0.499727 O\n0.889617 0.499727 0.686450 O\n0.499727 0.686450 0.889617 O\n0.243331 0.903212 0.067202 O\n0.579884 0.819466 0.039881 O\n0.421451 0.587747 0.249240 O\n0.903212 0.067202 0.243331 O\n0.587747 0.249240 0.421451 O\n0.997903 0.389645 0.183965 O\n0.249240 0.421451 0.587747 O\n0.952157 0.738216 0.107318 O\n0.183965 0.997903 0.389645 O\n0.819466 0.039881 0.579884 O\n0.067202 0.243331 0.903212 O\n0.758718 0.557569 0.410394 O\n0.039881 0.579884 0.819466 O\n0.410394 0.758718 0.557569 O\n0.107318 0.952157 0.738216 O\n0.557569 0.410394 0.758718 O\n0.389645 0.183965 0.997903 O\n0.738216 0.107318 0.952157 O\n0.485043 0.336021 0.110059 O\n0.110059 0.485043 0.336021 O\n0.336021 0.110059 0.485043 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"V",
"Sb",
"P",
"O"
],
"chemical_system": "O-P-Sb-V",
"density": 3.385560478210625,
"density_atomic": 0.07756345136276077,
"volume": 464.1361281311428,
"volume_molar": 7.764147487242051,
"formula_full": "V5 Sb1 P6 O24",
"formula_reduced": "V5Sb(PO4)6",
"formula_anonymous": "AB5C6D24",
"energy": -292.36440005,
"energy_per_atom": -8.121233334722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.37640005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9991101,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.608000Z",
"spacegroup": 146
},
{
"id": "mp-604694",
"created_at": "2022-09-04T14:41:54.055732Z",
"structure_string": "Fe2 P6 H12 O24\n1.0\n8.909544 -4.314470 0.000000\n8.909544 4.314470 0.000000\n6.820250 0.000000 7.174874\nFe P H O\n2 6 12 24\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.843346 0.656654 0.250000 P\n0.250000 0.843346 0.656654 P\n0.156654 0.343346 0.750000 P\n0.656654 0.250000 0.843346 P\n0.750000 0.156654 0.343346 P\n0.343346 0.750000 0.156654 P\n0.652007 0.983097 0.063814 H\n0.936186 0.347993 0.016903 H\n0.063814 0.652007 0.983097 H\n0.983097 0.063814 0.652007 H\n0.563814 0.483097 0.152007 H\n0.483097 0.152007 0.563814 H\n0.347993 0.016903 0.936186 H\n0.016903 0.936186 0.347993 H\n0.847993 0.436186 0.516903 H\n0.152007 0.563814 0.483097 H\n0.436186 0.516903 0.847993 H\n0.516903 0.847993 0.436186 H\n0.983555 0.580987 0.089156 O\n0.016445 0.419013 0.910844 O\n0.516445 0.410844 0.919013 O\n0.351832 0.333225 0.673960 O\n0.148168 0.826040 0.166775 O\n0.648168 0.666775 0.326040 O\n0.919013 0.516445 0.410844 O\n0.483555 0.589156 0.080987 O\n0.410844 0.919013 0.516445 O\n0.166775 0.148168 0.826040 O\n0.089156 0.983555 0.580987 O\n0.826040 0.166775 0.148168 O\n0.173960 0.833225 0.851832 O\n0.333225 0.673960 0.351832 O\n0.419013 0.910844 0.016445 O\n0.080987 0.483555 0.589156 O\n0.666775 0.326040 0.648168 O\n0.851832 0.173960 0.833225 O\n0.910844 0.016445 0.419013 O\n0.833225 0.851832 0.173960 O\n0.326040 0.648168 0.666775 O\n0.673960 0.351832 0.333225 O\n0.580987 0.089156 0.983555 O\n0.589156 0.080987 0.483555 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-O-P",
"density": 2.088042816646801,
"density_atomic": 0.07976740644303029,
"volume": 551.603743459112,
"volume_molar": 7.549625879212959,
"formula_full": "Fe2 P6 H12 O24",
"formula_reduced": "FeP3(HO2)6",
"formula_anonymous": "AB3C6D12",
"energy": -295.42591983,
"energy_per_atom": -6.714225450681818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.42591983,
"band_gap": 2.4143,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9991109,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.719000Z",
"spacegroup": 167
},
{
"id": "mp-1275591",
"created_at": "2022-09-04T14:47:58.370905Z",
"structure_string": "Li4 Ti4 V6 O20\n1.0\n5.208776 -0.134158 0.245002\n1.962022 6.558777 7.110207\n-1.123593 -3.355098 7.632185\nLi Ti V O\n4 4 6 20\ndirect\n0.751057 0.477107 0.918078 Li\n0.238489 0.967826 0.426230 Li\n0.261538 0.532179 0.073801 Li\n0.748874 0.022944 0.581938 Li\n0.786319 0.348313 0.334204 Ti\n0.276512 0.846240 0.839941 Ti\n0.223436 0.653754 0.660023 Ti\n0.713760 0.151670 0.165832 Ti\n0.249941 0.750042 0.250010 V\n0.265601 0.422079 0.464280 V\n0.234544 0.077825 0.035700 V\n0.750113 0.249959 0.750052 V\n0.762626 0.929736 0.968248 V\n0.737421 0.570231 0.531743 V\n0.512468 0.533209 0.324266 O\n0.017249 0.046222 0.826133 O\n0.482760 0.453795 0.673812 O\n0.987485 0.966781 0.175723 O\n0.418991 0.640428 0.864457 O\n0.905704 0.140470 0.372995 O\n0.594352 0.359510 0.127066 O\n0.080838 0.859618 0.635469 O\n0.446451 0.870953 0.078103 O\n0.956792 0.356249 0.567959 O\n0.543195 0.143750 0.932060 O\n0.053539 0.629089 0.421839 O\n0.967842 0.247732 0.970676 O\n0.436273 0.748219 0.468509 O\n0.063686 0.751830 0.031477 O\n0.532215 0.252189 0.529412 O\n0.066502 0.423355 0.259334 O\n0.554488 0.924554 0.766849 O\n0.945347 0.575441 0.733134 O\n0.433593 0.076700 0.240645 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.613296058558966,
"density_atomic": 0.08756770982368989,
"volume": 388.2709741805067,
"volume_molar": 6.877124880992168,
"formula_full": "Li4 Ti4 V6 O20",
"formula_reduced": "Li2Ti2V3O10",
"formula_anonymous": "A2B2C3D10",
"energy": -288.34806762,
"energy_per_atom": -8.480825518235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.40806762,
"band_gap": 1.0718,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9991334,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.114000Z",
"spacegroup": 2
},
{
"id": "mp-776635",
"created_at": "2022-09-04T14:42:43.117519Z",
"structure_string": "Li4 Fe2 F10\n1.0\n2.551900 5.176077 0.000000\n-2.551900 5.176077 0.000000\n0.000000 2.689332 6.745920\nLi Fe F\n4 2 10\ndirect\n0.372491 0.341694 0.746335 Li\n0.341694 0.372491 0.246335 Li\n0.658306 0.627509 0.753665 Li\n0.627509 0.658306 0.253665 Li\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.594856 0.235611 0.956679 F\n0.235611 0.594856 0.456679 F\n0.669203 0.971864 0.645456 F\n0.028136 0.330797 0.854544 F\n0.971864 0.669203 0.145456 F\n0.330797 0.028136 0.354544 F\n0.764389 0.405144 0.543321 F\n0.177641 0.822359 0.750000 F\n0.405144 0.764389 0.043321 F\n0.822359 0.177641 0.250000 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.0696387590196372,
"density_atomic": 0.08978099624177585,
"volume": 178.2114330399362,
"volume_molar": 6.707589592548816,
"formula_full": "Li4 Fe2 F10",
"formula_reduced": "Li2FeF5",
"formula_anonymous": "AB2C5",
"energy": -90.37514097,
"energy_per_atom": -5.648446310625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.24314097,
"band_gap": 3.66,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9991336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.626000Z",
"spacegroup": 15
},
{
"id": "mp-19194",
"created_at": "2022-09-04T14:41:02.423942Z",
"structure_string": "Ba2 Mn2 P4 O14\n1.0\n5.573142 0.000000 0.000000\n-0.489779 7.244712 0.000000\n-0.014571 -1.547726 7.530750\nBa Mn P O\n2 2 4 14\ndirect\n0.223519 0.771811 0.932650 Ba\n0.776481 0.228189 0.067350 Ba\n0.201348 0.631682 0.394547 Mn\n0.798652 0.368318 0.605453 Mn\n0.706878 0.820981 0.593959 P\n0.293122 0.179019 0.406041 P\n0.712244 0.729562 0.203975 P\n0.287756 0.270438 0.796025 P\n0.932510 0.608305 0.191349 O\n0.067490 0.391695 0.808651 O\n0.474672 0.607532 0.194975 O\n0.525328 0.392468 0.805025 O\n0.723610 0.851153 0.063401 O\n0.276390 0.148847 0.936599 O\n0.732403 0.870940 0.396135 O\n0.267597 0.129060 0.603865 O\n0.108673 0.331951 0.401396 O\n0.891327 0.668049 0.598604 O\n0.766766 0.003939 0.722120 O\n0.233234 0.996061 0.277880 O\n0.551604 0.266070 0.395204 O\n0.448396 0.733930 0.604796 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"P",
"O"
],
"chemical_system": "Ba-Mn-O-P",
"density": 3.999888575504745,
"density_atomic": 0.0723541117045381,
"volume": 304.060121556577,
"volume_molar": 8.323149325074622,
"formula_full": "Ba2 Mn2 P4 O14",
"formula_reduced": "BaMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -177.07370941,
"energy_per_atom": -8.048804973181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.11970941,
"band_gap": 3.4437,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9991341,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.798000Z",
"spacegroup": 2
},
{
"id": "mp-850906",
"created_at": "2022-09-04T14:42:24.990405Z",
"structure_string": "Li4 Cr4 P6 O24\n1.0\n8.319520 0.000000 0.000000\n4.139067 7.269967 0.000000\n4.127061 2.430532 7.506834\nLi Cr P O\n4 4 6 24\ndirect\n0.330908 0.076339 0.856131 Li\n0.080826 0.737057 0.865217 Li\n0.919174 0.262943 0.134783 Li\n0.669092 0.923661 0.143869 Li\n0.353592 0.351005 0.949907 Cr\n0.143691 0.147662 0.568625 Cr\n0.856309 0.852338 0.431375 Cr\n0.646408 0.648995 0.050093 Cr\n0.752255 0.036164 0.750594 P\n0.035446 0.463477 0.750435 P\n0.466870 0.747245 0.748045 P\n0.533130 0.252755 0.251955 P\n0.964554 0.536523 0.249565 P\n0.247745 0.963836 0.249406 P\n0.537835 0.170602 0.799797 O\n0.894318 0.118668 0.726048 O\n0.844217 0.467039 0.909133 O\n0.132258 0.255887 0.735144 O\n0.801399 0.995934 0.580350 O\n0.171817 0.495138 0.801415 O\n0.490238 0.536218 0.804636 O\n0.486173 0.794682 0.889495 O\n0.786880 0.842241 0.911938 O\n0.383679 0.197515 0.430101 O\n0.741703 0.116272 0.263971 O\n0.004925 0.614355 0.576271 O\n0.995075 0.385645 0.423729 O\n0.258297 0.883728 0.736029 O\n0.616321 0.802485 0.569899 O\n0.213120 0.157759 0.088062 O\n0.513827 0.205318 0.110505 O\n0.509762 0.463782 0.195364 O\n0.828183 0.504862 0.198585 O\n0.198601 0.004066 0.419650 O\n0.867742 0.744113 0.264856 O\n0.155783 0.532961 0.090867 O\n0.105682 0.881332 0.273952 O\n0.462165 0.829398 0.200203 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.9462419096247774,
"density_atomic": 0.08369433724772198,
"volume": 454.03310725223884,
"volume_molar": 7.19539810940305,
"formula_full": "Li4 Cr4 P6 O24",
"formula_reduced": "Li2Cr2(PO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -295.05488587,
"energy_per_atom": -7.764602259736843,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.57088587,
"band_gap": 2.4369,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9991356,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.498000Z",
"spacegroup": 2
},
{
"id": "mp-610744",
"created_at": "2022-09-04T14:43:19.368894Z",
"structure_string": "Cs4 Mn2 Te4\n1.0\n-3.644495 4.018101 7.727577\n3.644495 -4.018101 7.727577\n3.644495 4.018101 -7.727577\nCs Mn Te\n4 2 4\ndirect\n0.972430 0.645824 0.326606 Cs\n0.680782 0.854176 0.826606 Cs\n0.319218 0.145824 0.173394 Cs\n0.027570 0.354176 0.673394 Cs\n0.500000 0.250000 0.750000 Mn\n0.500000 0.750000 0.250000 Mn\n0.579914 0.401826 0.178089 Te\n0.223737 0.901826 0.321911 Te\n0.776263 0.098174 0.678089 Te\n0.420086 0.598174 0.821911 Te\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Mn",
"Te"
],
"chemical_system": "Cs-Mn-Te",
"density": 4.225728035095148,
"density_atomic": 0.022092174230577803,
"volume": 452.64897404977864,
"volume_molar": 27.259158365973544,
"formula_full": "Cs4 Mn2 Te4",
"formula_reduced": "Cs2MnTe2",
"formula_anonymous": "AB2C2",
"energy": -43.91724959,
"energy_per_atom": -4.391724958999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.22924959,
"band_gap": 1.0568,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.999142,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.938000Z",
"spacegroup": 72
}
]
}