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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=1750",
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"results": [
{
"id": "mp-1221081",
"created_at": "2022-09-04T14:45:54.031025Z",
"structure_string": "Na1 Dy3 Ti2 Sb2 O14\n1.0\n3.678632 6.259645 0.000000\n-3.678632 6.259645 0.000000\n0.000000 4.095382 5.934381\nNa Dy Ti Sb O\n1 3 2 2 14\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Dy\n0.500000 0.000000 0.000000 Dy\n0.000000 0.500000 0.000000 Dy\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.572062 0.572062 0.180166 O\n0.169355 0.169355 0.572930 O\n0.174048 0.578658 0.579064 O\n0.563433 0.176518 0.175262 O\n0.176518 0.563433 0.175262 O\n0.578658 0.174048 0.579064 O\n0.427938 0.427938 0.819834 O\n0.830645 0.830645 0.427070 O\n0.825952 0.421342 0.420936 O\n0.436567 0.823482 0.824738 O\n0.823482 0.436567 0.824738 O\n0.421342 0.825952 0.420936 O\n0.866822 0.866822 0.869337 O\n0.133178 0.133178 0.130663 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
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"Dy",
"Ti",
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],
"chemical_system": "Dy-Na-O-Sb-Ti",
"density": 6.52386382195805,
"density_atomic": 0.08049728100566704,
"volume": 273.3011565751046,
"volume_molar": 7.48117288530036,
"formula_full": "Na1 Dy3 Ti2 Sb2 O14",
"formula_reduced": "NaDy3Ti2(SbO7)2",
"formula_anonymous": "AB2C2D3E14",
"energy": -177.64242070999995,
"energy_per_atom": -8.07465548681818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -168.02442071,
"band_gap": 2.4685999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011735,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.609000Z",
"spacegroup": 12
},
{
"id": "mp-1227381",
"created_at": "2022-09-04T14:40:31.000696Z",
"structure_string": "Ca2 Ti1 Al1 Si2 O9 F1\n1.0\n5.425061 0.000000 0.000000\n-1.472928 5.267969 0.000000\n-1.777073 -2.404337 6.493706\nCa Ti Al Si O F\n2 1 1 2 9 1\ndirect\n0.170999 0.840099 0.755699 Ca\n0.828746 0.161486 0.244372 Ca\n0.506173 0.493365 0.478182 Ti\n0.501059 0.498894 0.004191 Al\n0.178492 0.810200 0.244715 Si\n0.820047 0.190797 0.756848 Si\n0.606408 0.196923 0.884539 O\n0.187924 0.609841 0.385285 O\n0.390377 0.804120 0.114695 O\n0.813848 0.392652 0.618596 O\n0.253039 0.120048 0.407718 O\n0.130017 0.259405 0.907997 O\n0.743721 0.879348 0.598649 O\n0.869600 0.741465 0.090275 O\n0.569540 0.428943 0.246521 O\n0.430009 0.572415 0.761718 F\n",
"nsites": 16,
"nelements": 6,
"elements": [
"Ca",
"Ti",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-Ca-F-O-Si-Ti",
"density": 3.3479264632985126,
"density_atomic": 0.0862143431987689,
"volume": 185.58396905154956,
"volume_molar": 6.98507990267447,
"formula_full": "Ca2 Ti1 Al1 Si2 O9 F1",
"formula_reduced": "Ca2TiAlSi2O9F",
"formula_anonymous": "ABCD2E2F9",
"energy": -129.19424409,
"energy_per_atom": -8.074640255625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.54924409,
"band_gap": 3.2274,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009036,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.751000Z",
"spacegroup": 1
},
{
"id": "mp-758537",
"created_at": "2022-09-04T14:42:26.554086Z",
"structure_string": "Mn3 V1 Fe2 P6 O24\n1.0\n7.361178 -4.320706 0.000000\n7.361178 4.320706 0.000000\n4.825103 0.000000 7.040868\nMn V Fe P O\n3 1 2 6 24\ndirect\n0.643143 0.643143 0.643143 Mn\n0.856891 0.856891 0.856891 Mn\n0.356671 0.356671 0.356671 Mn\n0.142674 0.142674 0.142674 V\n0.000157 0.000157 0.000157 Fe\n0.499345 0.499345 0.499345 Fe\n0.957460 0.249304 0.542121 P\n0.542121 0.957460 0.249304 P\n0.249304 0.542121 0.957460 P\n0.749335 0.458579 0.043316 P\n0.458579 0.043316 0.749335 P\n0.043316 0.749335 0.458579 P\n0.511003 0.114100 0.309602 O\n0.309602 0.511003 0.114100 O\n0.114100 0.309602 0.511003 O\n0.942760 0.086315 0.738573 O\n0.002099 0.183403 0.381030 O\n0.761365 0.409548 0.551031 O\n0.738573 0.942760 0.086315 O\n0.551031 0.761365 0.409548 O\n0.808386 0.617813 0.009998 O\n0.409548 0.551031 0.761365 O\n0.914396 0.260827 0.062597 O\n0.617813 0.009998 0.808386 O\n0.381030 0.002099 0.183403 O\n0.086315 0.738573 0.942760 O\n0.589663 0.441150 0.241048 O\n0.183403 0.381030 0.002099 O\n0.441150 0.241048 0.589663 O\n0.260827 0.062597 0.914396 O\n0.241048 0.589663 0.441150 O\n0.009998 0.808386 0.617813 O\n0.062597 0.914396 0.260827 O\n0.886691 0.690481 0.487149 O\n0.690481 0.487149 0.886691 O\n0.487149 0.886691 0.690481 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Mn",
"V",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mn-O-P-V",
"density": 3.326716973531225,
"density_atomic": 0.08037930879303416,
"volume": 447.87645652309754,
"volume_molar": 7.492152956311428,
"formula_full": "Mn3 V1 Fe2 P6 O24",
"formula_reduced": "Mn3VFe2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -290.68397465,
"energy_per_atom": -8.07455485138889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.97997465,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0004873,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.192000Z",
"spacegroup": 146
},
{
"id": "mp-1218547",
"created_at": "2022-09-04T14:42:43.004936Z",
"structure_string": "Sr3 La3 Mn3 Ru1 O14\n1.0\n-3.962982 3.962982 0.000000\n-3.957672 -3.957672 0.000000\n-1.981491 1.981491 10.283308\nSr La Mn Ru O\n3 3 3 1 14\ndirect\n0.999048 0.500000 0.001904 Sr\n0.817513 0.500000 0.364974 Sr\n0.316138 0.000000 0.367723 Sr\n0.497687 0.000000 0.004627 La\n0.683005 0.000000 0.633990 La\n0.180637 0.500000 0.638727 La\n0.597647 0.500000 0.804707 Mn\n0.096781 0.000000 0.806438 Mn\n0.898672 0.000000 0.202656 Mn\n0.398935 0.500000 0.202130 Ru\n0.198109 0.000000 0.603782 O\n0.701431 0.500000 0.597139 O\n0.297244 0.500000 0.405512 O\n0.794604 0.000000 0.410792 O\n0.349575 0.244830 0.800252 O\n0.850173 0.755170 0.800252 O\n0.850173 0.244830 0.800252 O\n0.349575 0.755170 0.800252 O\n0.165261 0.248483 0.188344 O\n0.646395 0.751517 0.188344 O\n0.646395 0.248483 0.188344 O\n0.165261 0.751517 0.188344 O\n0.496934 0.500000 0.006132 O\n0.002808 0.000000 0.994383 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mn",
"Ru",
"O"
],
"chemical_system": "La-Mn-O-Ru-Sr",
"density": 6.020143101534819,
"density_atomic": 0.07440232451474477,
"volume": 322.5705669349588,
"volume_molar": 8.094022329647181,
"formula_full": "Sr3 La3 Mn3 Ru1 O14",
"formula_reduced": "Sr3La3Mn3RuO14",
"formula_anonymous": "AB3C3D3E14",
"energy": -193.78757525,
"energy_per_atom": -8.074482302083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -179.16557525,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0002241,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.498000Z",
"spacegroup": 38
},
{
"id": "mp-1218467",
"created_at": "2022-09-04T14:43:06.487946Z",
"structure_string": "Sr2 Ca2 V4 O12\n1.0\n5.415850 0.001750 0.000687\n0.002542 7.892451 0.000031\n0.000690 0.000026 5.467900\nSr Ca V O\n2 2 4 12\ndirect\n0.015281 0.250006 0.496970 Sr\n0.515214 0.250010 0.002968 Sr\n0.977840 0.750009 0.497730 Ca\n0.477742 0.749971 0.002323 Ca\n0.999698 0.504619 0.001086 V\n0.499690 0.504695 0.498768 V\n0.499807 0.995368 0.498903 V\n0.999716 0.995271 0.001213 V\n0.997408 0.249993 0.954951 O\n0.497292 0.249986 0.544978 O\n0.009491 0.749938 0.063788 O\n0.509633 0.750071 0.436271 O\n0.769443 0.019519 0.285839 O\n0.269611 0.480746 0.214041 O\n0.769576 0.480568 0.285844 O\n0.269380 0.019570 0.214187 O\n0.230632 0.534128 0.713133 O\n0.730931 0.965761 0.786852 O\n0.230911 0.965733 0.713275 O\n0.730705 0.534037 0.786877 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"V",
"O"
],
"chemical_system": "Ca-O-Sr-V",
"density": 4.626305528843346,
"density_atomic": 0.08557185819128964,
"volume": 233.72169802940894,
"volume_molar": 7.037524820996576,
"formula_full": "Sr2 Ca2 V4 O12",
"formula_reduced": "SrCaV2O6",
"formula_anonymous": "ABC2D6",
"energy": -161.48925299,
"energy_per_atom": -8.074462649500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -146.44525299,
"band_gap": 0.7961,
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"is_magnetic": true,
"total_magnetization": 0.0004752,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.968000Z",
"spacegroup": 26
},
{
"id": "mp-1366463",
"created_at": "2022-09-04T14:40:22.319499Z",
"structure_string": "Ca3 Fe2 Re2 O12\n1.0\n5.379292 0.000000 0.000000\n0.043435 5.536449 0.000000\n0.001853 0.002448 7.724283\nCa Fe Re O\n3 2 2 12\ndirect\n0.015500 0.942632 0.752889 Ca\n0.490027 0.448990 0.749363 Ca\n0.510865 0.553204 0.252481 Ca\n0.000065 0.489523 0.004033 Fe\n0.503302 0.000677 0.496098 Fe\n0.504166 0.002677 0.008816 Re\n0.997513 0.492487 0.492221 Re\n0.081839 0.475647 0.257559 O\n0.424775 0.983972 0.241786 O\n0.919115 0.522268 0.744506 O\n0.589087 0.021721 0.756185 O\n0.781225 0.795862 0.036554 O\n0.703719 0.305349 0.464652 O\n0.219213 0.202334 0.949146 O\n0.288502 0.697327 0.539535 O\n0.302050 0.715694 0.956319 O\n0.199291 0.218239 0.552494 O\n0.797373 0.774309 0.459766 O\n0.686524 0.295919 0.038000 O\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Re",
"O"
],
"chemical_system": "Ca-Fe-O-Re",
"density": 5.748148917063307,
"density_atomic": 0.08259219360838847,
"volume": 230.04595434392562,
"volume_molar": 7.291416412250808,
"formula_full": "Ca3 Fe2 Re2 O12",
"formula_reduced": "Ca3Fe2(ReO6)2",
"formula_anonymous": "A2B2C3D12",
"energy": -153.41451099,
"energy_per_atom": -8.074447946842104,
"energy_above_hull": null,
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"energy_uncorrected": -140.65851099,
"band_gap": 1.3365,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.146000Z",
"spacegroup": 1
},
{
"id": "mp-540996",
"created_at": "2022-09-04T14:47:43.388061Z",
"structure_string": "Nd4 Ge4 B4 O20\n1.0\n7.681110 0.000000 0.000000\n0.000000 5.010005 0.000000\n0.000000 0.343516 10.137588\nNd Ge B O\n4 4 4 20\ndirect\n0.108014 0.006737 0.320658 Nd\n0.608014 0.993263 0.179342 Nd\n0.891986 0.993263 0.679342 Nd\n0.391986 0.006737 0.820658 Nd\n0.765489 0.471140 0.424150 Ge\n0.265489 0.528860 0.075850 Ge\n0.234511 0.528860 0.575850 Ge\n0.734511 0.471140 0.924150 Ge\n0.096174 0.455034 0.830719 B\n0.596174 0.544966 0.669281 B\n0.903826 0.544966 0.169281 B\n0.403826 0.455034 0.330719 B\n0.103184 0.733799 0.810490 O\n0.603184 0.266201 0.689510 O\n0.896816 0.266201 0.189510 O\n0.396816 0.733799 0.310490 O\n0.214354 0.338852 0.935974 O\n0.714354 0.661148 0.564026 O\n0.785646 0.661148 0.064026 O\n0.285646 0.338852 0.435974 O\n0.160027 0.297503 0.704375 O\n0.660027 0.702497 0.795625 O\n0.839973 0.702497 0.295625 O\n0.339973 0.297503 0.204375 O\n0.089046 0.777823 0.527592 O\n0.589046 0.222177 0.972408 O\n0.910954 0.222177 0.472408 O\n0.410954 0.777823 0.027592 O\n0.078958 0.671127 0.150044 O\n0.578958 0.328873 0.349956 O\n0.921042 0.328873 0.849956 O\n0.421042 0.671127 0.650044 O\n",
"nsites": 32,
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"elements": [
"Nd",
"Ge",
"B",
"O"
],
"chemical_system": "B-Ge-Nd-O",
"density": 5.238726063848156,
"density_atomic": 0.08202631420059613,
"volume": 390.11871143866955,
"volume_molar": 7.341718104354657,
"formula_full": "Nd4 Ge4 B4 O20",
"formula_reduced": "NdGeBO5",
"formula_anonymous": "ABCD5",
"energy": -258.38198927,
"energy_per_atom": -8.0744371646875,
"energy_above_hull": null,
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"energy_uncorrected": -244.64198927,
"band_gap": 4.0084,
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"total_magnetization": 0.0009162,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.463000Z",
"spacegroup": 14
},
{
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