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=elements&page=10122",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=10120",
"results": [
{
"id": "mp-1194930",
"created_at": "2022-09-04T14:39:47.294404Z",
"structure_string": "Pr4 Tl4 P8 S28\n1.0\n12.524667 0.000000 0.000000\n0.000000 9.136975 0.000000\n0.000000 0.077488 9.895785\nPr Tl P S\n4 4 8 28\ndirect\n0.642780 0.107790 0.143651 Pr\n0.142780 0.392210 0.856349 Pr\n0.357220 0.892210 0.856349 Pr\n0.857220 0.607790 0.143651 Pr\n0.810744 0.371754 0.603460 Tl\n0.310744 0.128246 0.396540 Tl\n0.189256 0.628246 0.396540 Tl\n0.689256 0.871754 0.603460 Tl\n0.037361 0.302282 0.188246 P\n0.537361 0.197718 0.811754 P\n0.962639 0.697718 0.811754 P\n0.462639 0.802282 0.188246 P\n0.599971 0.478091 0.275674 P\n0.099971 0.021909 0.724326 P\n0.400029 0.521909 0.724326 P\n0.900029 0.978091 0.275674 P\n0.054230 0.078714 0.252225 S\n0.554230 0.421286 0.747775 S\n0.945770 0.921286 0.747775 S\n0.445770 0.578714 0.252225 S\n0.192548 0.353240 0.149189 S\n0.692548 0.146760 0.850811 S\n0.807452 0.646760 0.850811 S\n0.307452 0.853240 0.149189 S\n0.977930 0.429487 0.337170 S\n0.477930 0.070513 0.662830 S\n0.022070 0.570513 0.662830 S\n0.522070 0.929487 0.337170 S\n0.941704 0.320611 0.022310 S\n0.441704 0.179389 0.977690 S\n0.058296 0.679389 0.977690 S\n0.558296 0.820611 0.022310 S\n0.794894 0.110004 0.372410 S\n0.294894 0.389996 0.627590 S\n0.205106 0.889996 0.627590 S\n0.705106 0.610004 0.372410 S\n0.555909 0.290478 0.369166 S\n0.055909 0.209522 0.630834 S\n0.444091 0.709522 0.630834 S\n0.944091 0.790478 0.369166 S\n0.664327 0.430669 0.091445 S\n0.164327 0.069331 0.908555 S\n0.335673 0.569331 0.908555 S\n0.835673 0.930669 0.091445 S\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Pr",
"Tl",
"P",
"S"
],
"chemical_system": "P-Pr-S-Tl",
"density": 3.7050715863206394,
"density_atomic": 0.038853826894293834,
"volume": 1132.4495813425767,
"volume_molar": 15.499479051018334,
"formula_full": "Pr4 Tl4 P8 S28",
"formula_reduced": "PrTlP2S7",
"formula_anonymous": "ABC2D7",
"energy": -234.79150549,
"energy_per_atom": -5.336170579318182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.70750549,
"band_gap": 2.4485,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009465,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.393000Z",
"spacegroup": 14
},
{
"id": "mp-1195020",
"created_at": "2022-09-04T14:40:30.253804Z",
"structure_string": "Pr4 Tl4 P8 Se24\n1.0\n7.832904 0.000000 0.000000\n0.000000 12.042155 0.000000\n0.000000 4.172661 11.821636\nPr Tl P Se\n4 4 8 24\ndirect\n0.897015 0.405113 0.350073 Pr\n0.397015 0.094887 0.649927 Pr\n0.102985 0.594887 0.649927 Pr\n0.602985 0.905113 0.350073 Pr\n0.087756 0.125156 0.126709 Tl\n0.587756 0.374844 0.873291 Tl\n0.912244 0.874844 0.873291 Tl\n0.412244 0.625156 0.126709 Tl\n0.903497 0.254910 0.677980 P\n0.403497 0.245090 0.322020 P\n0.096503 0.745090 0.322020 P\n0.596503 0.754910 0.677980 P\n0.618890 0.231092 0.208300 P\n0.118890 0.268908 0.791700 P\n0.381110 0.768908 0.791700 P\n0.881110 0.731092 0.208300 P\n0.715369 0.412885 0.128285 Se\n0.215369 0.087115 0.871715 Se\n0.284631 0.587115 0.871715 Se\n0.784631 0.912885 0.128285 Se\n0.814402 0.131045 0.328451 Se\n0.314402 0.368955 0.671549 Se\n0.185598 0.868955 0.671549 Se\n0.685598 0.631045 0.328451 Se\n0.526497 0.314187 0.447815 Se\n0.026497 0.185813 0.552185 Se\n0.473503 0.685813 0.552185 Se\n0.973503 0.814187 0.447815 Se\n0.209885 0.360640 0.211480 Se\n0.709885 0.139360 0.788520 Se\n0.790115 0.639360 0.788520 Se\n0.290115 0.860640 0.211480 Se\n0.807316 0.436619 0.591284 Se\n0.307316 0.063381 0.408716 Se\n0.192684 0.563381 0.408716 Se\n0.692684 0.936619 0.591284 Se\n0.518023 0.128429 0.107571 Se\n0.018023 0.371571 0.892429 Se\n0.481977 0.871571 0.892429 Se\n0.981977 0.628429 0.107571 Se\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Pr",
"Tl",
"P",
"Se"
],
"chemical_system": "P-Pr-Se-Tl",
"density": 5.247828639526143,
"density_atomic": 0.03587198354501022,
"volume": 1115.0763366572737,
"volume_molar": 16.787866643738123,
"formula_full": "Pr4 Tl4 P8 Se24",
"formula_reduced": "PrTl(PSe3)2",
"formula_anonymous": "ABC2D6",
"energy": -193.20209199,
"energy_per_atom": -4.83005229975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.87409199,
"band_gap": 1.8205,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019414,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.983000Z",
"spacegroup": 14
},
{
"id": "mp-1179913",
"created_at": "2022-09-04T14:41:58.075980Z",
"structure_string": "Pr4 Tl4 S8 O40\n1.0\n11.873422 0.000000 0.000000\n0.000000 7.274140 0.000000\n0.000000 6.946688 11.250747\nPr Tl S O\n4 4 8 40\ndirect\n0.920477 0.586112 0.164095 Pr\n0.579523 0.586112 0.664095 Pr\n0.079523 0.413888 0.835905 Pr\n0.420477 0.413888 0.335905 Pr\n0.631785 0.071743 0.179295 Tl\n0.868215 0.071743 0.679295 Tl\n0.368215 0.928257 0.820705 Tl\n0.131785 0.928257 0.320705 Tl\n0.556796 0.176811 0.570172 S\n0.943204 0.176811 0.070172 S\n0.443204 0.823189 0.429828 S\n0.056796 0.823189 0.929828 S\n0.906653 0.632854 0.619259 S\n0.593347 0.632854 0.119259 S\n0.093347 0.367146 0.380741 S\n0.406653 0.367146 0.880741 S\n0.430766 0.191065 0.565549 O\n0.069234 0.191065 0.065549 O\n0.569234 0.808935 0.434451 O\n0.930766 0.808935 0.934451 O\n0.595834 0.949068 0.635613 O\n0.904166 0.949068 0.135613 O\n0.404166 0.050932 0.364387 O\n0.095834 0.050932 0.864387 O\n0.604626 0.286852 0.628468 O\n0.895374 0.286852 0.128468 O\n0.395374 0.713148 0.371532 O\n0.104626 0.713148 0.871532 O\n0.958370 0.721951 0.690296 O\n0.541630 0.721951 0.190296 O\n0.041630 0.278049 0.309704 O\n0.458370 0.278049 0.809704 O\n0.961958 0.412159 0.676944 O\n0.538042 0.412159 0.176944 O\n0.038042 0.587841 0.323056 O\n0.461958 0.587841 0.823056 O\n0.929470 0.767374 0.493260 O\n0.570530 0.767374 0.993260 O\n0.070530 0.232626 0.506740 O\n0.429470 0.232626 0.006740 O\n0.593812 0.288489 0.443220 O\n0.906188 0.288489 0.943220 O\n0.406188 0.711511 0.556780 O\n0.093812 0.711511 0.056780 O\n0.782332 0.604051 0.643025 O\n0.717668 0.604051 0.143025 O\n0.217668 0.395949 0.356975 O\n0.282332 0.395949 0.856975 O\n0.816062 0.333341 0.405261 O\n0.683938 0.333341 0.905261 O\n0.183938 0.666659 0.594739 O\n0.316062 0.666659 0.094739 O\n0.795564 0.519931 0.380092 O\n0.704436 0.519931 0.880092 O\n0.204436 0.480069 0.619908 O\n0.295564 0.480069 0.119908 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Pr",
"Tl",
"S",
"O"
],
"chemical_system": "O-Pr-S-Tl",
"density": 3.892234847380965,
"density_atomic": 0.05763006500269744,
"volume": 971.7150240482786,
"volume_molar": 10.449651166831284,
"formula_full": "Pr4 Tl4 S8 O40",
"formula_reduced": "PrTl(SO5)2",
"formula_anonymous": "ABC2D10",
"energy": -354.03913568,
"energy_per_atom": -6.322127422857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.59913568,
"band_gap": 1.1259,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9968675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.502000Z",
"spacegroup": 14
},
{
"id": "mp-1209599",
"created_at": "2022-09-04T14:47:57.475397Z",
"structure_string": "Pr2 Tl2 W4 O16\n1.0\n5.884265 5.735347 0.000000\n-5.884265 5.735347 0.000000\n0.000000 5.425183 5.734997\nPr Tl W O\n2 2 4 16\ndirect\n0.735537 0.735537 0.434037 Pr\n0.264463 0.264463 0.565963 Pr\n0.718833 0.281167 0.000000 Tl\n0.281167 0.718833 0.000000 Tl\n0.243644 0.243644 0.999560 W\n0.756356 0.756356 0.000440 W\n0.843211 0.156789 0.500000 W\n0.156789 0.843211 0.500000 W\n0.331030 0.098277 0.209996 O\n0.668970 0.901723 0.790004 O\n0.901723 0.668970 0.790004 O\n0.098277 0.331030 0.209996 O\n0.679155 0.179813 0.406799 O\n0.320845 0.820187 0.593201 O\n0.820187 0.320845 0.593201 O\n0.179813 0.679155 0.406799 O\n0.677953 0.894964 0.142193 O\n0.322047 0.105036 0.857807 O\n0.105036 0.322047 0.857807 O\n0.894964 0.677953 0.142193 O\n0.973499 0.973499 0.348999 O\n0.026501 0.026501 0.651001 O\n0.536131 0.536131 0.204836 O\n0.463869 0.463869 0.795164 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Pr",
"Tl",
"W",
"O"
],
"chemical_system": "O-Pr-Tl-W",
"density": 7.215102344002079,
"density_atomic": 0.06200063381157777,
"volume": 387.0928170337241,
"volume_molar": 9.713030964008384,
"formula_full": "Pr2 Tl2 W4 O16",
"formula_reduced": "PrTl(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -201.36615875,
"energy_per_atom": -8.390256614583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.62215875,
"band_gap": 2.6463,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.252000Z",
"spacegroup": 12
},
{
"id": "mp-1209389",
"created_at": "2022-09-04T14:44:59.379502Z",
"structure_string": "Pr2 Tl2 W4 O16\n1.0\n5.478450 5.526650 0.000000\n-5.478450 5.526650 0.000000\n0.000000 4.854829 5.818596\nPr Tl W O\n2 2 4 16\ndirect\n0.775513 0.224487 0.750000 Pr\n0.224487 0.775513 0.250000 Pr\n0.204053 0.795947 0.750000 Tl\n0.795947 0.204053 0.250000 Tl\n0.696455 0.687132 0.778223 W\n0.303545 0.312868 0.221777 W\n0.312868 0.303545 0.721777 W\n0.687132 0.696455 0.278223 W\n0.620291 0.750639 0.558799 O\n0.379709 0.249361 0.441201 O\n0.249361 0.379709 0.941201 O\n0.750639 0.620291 0.058799 O\n0.384020 0.072900 0.866070 O\n0.615980 0.927100 0.133930 O\n0.927100 0.615980 0.633930 O\n0.072900 0.384020 0.366070 O\n0.583407 0.371438 0.973327 O\n0.416593 0.628562 0.026673 O\n0.628562 0.416593 0.526673 O\n0.371438 0.583407 0.473327 O\n0.785796 0.945193 0.689134 O\n0.214204 0.054807 0.310866 O\n0.054807 0.214204 0.810866 O\n0.945193 0.785796 0.189134 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Pr",
"Tl",
"W",
"O"
],
"chemical_system": "O-Pr-Tl-W",
"density": 7.926651132928231,
"density_atomic": 0.06811509675304334,
"volume": 352.34479790895546,
"volume_molar": 8.841124871089516,
"formula_full": "Pr2 Tl2 W4 O16",
"formula_reduced": "PrTl(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -204.7950283,
"energy_per_atom": -8.533126179166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.0510283,
"band_gap": 3.3307,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.23e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.015000Z",
"spacegroup": 15
},
{
"id": "mp-556183",
"created_at": "2022-09-04T14:42:42.041841Z",
"structure_string": "Pr6 U2 Cl6 O12\n1.0\n4.757443 -8.240134 0.000000\n4.757443 8.240134 0.000000\n0.000000 0.000000 5.610875\nPr U Cl O\n6 2 6 12\ndirect\n0.090827 0.686098 0.750000 Pr\n0.909173 0.313902 0.250000 Pr\n0.404729 0.090827 0.250000 Pr\n0.313902 0.404729 0.750000 Pr\n0.686098 0.595271 0.250000 Pr\n0.595271 0.909173 0.750000 Pr\n0.333333 0.666667 0.250000 U\n0.666667 0.333333 0.750000 U\n0.811420 0.752443 0.750000 Cl\n0.752443 0.941023 0.250000 Cl\n0.188580 0.247557 0.250000 Cl\n0.247557 0.058977 0.750000 Cl\n0.941023 0.188580 0.750000 Cl\n0.058977 0.811420 0.250000 Cl\n0.483097 0.634758 0.006861 O\n0.516903 0.365242 0.993139 O\n0.848338 0.483097 0.506861 O\n0.483097 0.634758 0.493139 O\n0.634758 0.151662 0.993139 O\n0.634758 0.151662 0.506861 O\n0.151662 0.516903 0.493139 O\n0.365242 0.848338 0.006861 O\n0.848338 0.483097 0.993139 O\n0.516903 0.365242 0.506861 O\n0.151662 0.516903 0.006861 O\n0.365242 0.848338 0.493139 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Pr",
"U",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pr-U",
"density": 6.5159149325286485,
"density_atomic": 0.05910236926134071,
"volume": 439.914682354482,
"volume_molar": 10.18933899818992,
"formula_full": "Pr6 U2 Cl6 O12",
"formula_reduced": "Pr3U(ClO2)3",
"formula_anonymous": "AB3C3D6",
"energy": -212.77969817,
"energy_per_atom": -8.183834545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.85169817,
"band_gap": 1.4230999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.54e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.196000Z",
"spacegroup": 176
},
{
"id": "mp-1219885",
"created_at": "2022-09-04T14:43:16.454782Z",
"structure_string": "Pr4 V2 Fe2 O12\n1.0\n5.686081 0.000000 0.000000\n0.000000 5.527208 0.000000\n0.000000 5.521682 7.928139\nPr V Fe O\n4 2 2 12\ndirect\n0.554131 0.737352 0.749830 Pr\n0.054131 0.262648 0.750170 Pr\n0.445869 0.262648 0.250170 Pr\n0.945869 0.737352 0.249830 Pr\n0.000000 0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.975109 0.838192 0.751595 O\n0.475109 0.161808 0.748405 O\n0.024891 0.161808 0.248405 O\n0.524891 0.838192 0.251595 O\n0.792530 0.250839 0.953192 O\n0.292530 0.749161 0.546808 O\n0.207723 0.345017 0.452710 O\n0.707723 0.654983 0.047290 O\n0.207470 0.749161 0.046808 O\n0.707470 0.250839 0.453192 O\n0.792277 0.654983 0.547290 O\n0.292277 0.345017 0.952710 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-O-Pr-V",
"density": 6.459081785400805,
"density_atomic": 0.08026752824397182,
"volume": 249.16676067575338,
"volume_molar": 7.502586527513099,
"formula_full": "Pr4 V2 Fe2 O12",
"formula_reduced": "Pr2VFeO6",
"formula_anonymous": "ABC2D6",
"energy": -173.41201474999997,
"energy_per_atom": -8.6706007375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.25601475,
"band_gap": 1.1134999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.892000Z",
"spacegroup": 14
},
{
"id": "mp-1209985",
"created_at": "2022-09-04T14:42:10.737922Z",
"structure_string": "Pr12 V4 Ge4 O36\n1.0\n6.480903 0.000000 -3.084426\n-6.466952 0.000000 -6.933371\n0.000000 12.743710 0.000000\nPr V Ge O\n12 4 4 36\ndirect\n0.669083 0.623329 0.369393 Pr\n0.330917 0.376671 0.630607 Pr\n0.830917 0.876671 0.869393 Pr\n0.169083 0.123329 0.130607 Pr\n0.240194 0.846892 0.365822 Pr\n0.759806 0.153108 0.634178 Pr\n0.259806 0.653108 0.865822 Pr\n0.740194 0.346892 0.134178 Pr\n0.506990 0.874497 0.107527 Pr\n0.493010 0.125503 0.892473 Pr\n0.993010 0.625503 0.607527 Pr\n0.006990 0.374497 0.392473 Pr\n0.197050 0.977861 0.663315 V\n0.802950 0.022139 0.336685 V\n0.302950 0.522139 0.163315 V\n0.697050 0.477861 0.836685 V\n0.952769 0.760524 0.101725 Ge\n0.047231 0.239476 0.898275 Ge\n0.547231 0.739476 0.601725 Ge\n0.452769 0.260524 0.398275 Ge\n0.899177 0.874396 0.340975 O\n0.100823 0.125604 0.659025 O\n0.600823 0.625604 0.840975 O\n0.399176 0.374396 0.159025 O\n0.653966 0.591188 0.575542 O\n0.346034 0.408812 0.424458 O\n0.846034 0.908812 0.075542 O\n0.153966 0.091188 0.924458 O\n0.168181 0.880527 0.545956 O\n0.831819 0.119473 0.454044 O\n0.331819 0.619473 0.045956 O\n0.668181 0.380527 0.954044 O\n0.790556 0.616149 0.172939 O\n0.209444 0.383851 0.827061 O\n0.709444 0.883851 0.672939 O\n0.290556 0.116149 0.327061 O\n0.082159 0.836357 0.751633 O\n0.917841 0.163643 0.248367 O\n0.417841 0.663643 0.251633 O\n0.582159 0.336357 0.748367 O\n0.994479 0.616977 0.420679 O\n0.005521 0.383023 0.579321 O\n0.505521 0.883023 0.920679 O\n0.494479 0.116977 0.079321 O\n0.173491 0.862301 0.169923 O\n0.826509 0.137699 0.830077 O\n0.326509 0.637699 0.669923 O\n0.673491 0.362301 0.330077 O\n0.566481 0.960318 0.290950 O\n0.433519 0.039682 0.709050 O\n0.933519 0.539682 0.790950 O\n0.066481 0.460318 0.209050 O\n0.493328 0.775760 0.470364 O\n0.506672 0.224240 0.529636 O\n0.006672 0.724240 0.970364 O\n0.993328 0.275760 0.029636 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Pr",
"V",
"Ge",
"O"
],
"chemical_system": "Ge-O-Pr-V",
"density": 5.545371869917202,
"density_atomic": 0.06772863727715829,
"volume": 826.8289788680893,
"volume_molar": 8.891572312840536,
"formula_full": "Pr12 V4 Ge4 O36",
"formula_reduced": "Pr3VGeO9",
"formula_anonymous": "ABC3D9",
"energy": -469.58654969,
"energy_per_atom": -8.385474101607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -438.05454969,
"band_gap": 3.1255,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0071699,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.290000Z",
"spacegroup": 14
},
{
"id": "mp-1198275",
"created_at": "2022-09-04T14:45:29.149443Z",
"structure_string": "Pr4 V8 I4 O36\n1.0\n7.133852 0.000000 0.000000\n0.000000 7.332332 0.000000\n0.000000 0.000000 14.757308\nPr V I O\n4 8 4 36\ndirect\n0.850245 0.250000 0.951412 Pr\n0.149755 0.750000 0.048588 Pr\n0.850245 0.750000 0.548588 Pr\n0.149755 0.250000 0.451412 Pr\n0.464900 0.000000 0.250000 V\n0.535100 0.500000 0.750000 V\n0.535100 0.000000 0.750000 V\n0.464900 0.500000 0.250000 V\n0.818138 0.250000 0.228665 V\n0.181862 0.750000 0.771335 V\n0.818138 0.750000 0.271335 V\n0.181862 0.250000 0.728665 V\n0.297970 0.250000 0.056080 I\n0.702030 0.750000 0.943920 I\n0.297970 0.750000 0.443920 I\n0.702030 0.250000 0.556080 I\n0.173792 0.070702 0.991210 O\n0.826208 0.570702 0.008790 O\n0.173792 0.929298 0.508790 O\n0.826208 0.429298 0.491210 O\n0.826208 0.929298 0.008790 O\n0.173792 0.429298 0.991210 O\n0.826208 0.070702 0.491210 O\n0.173792 0.570702 0.508790 O\n0.524993 0.250000 0.001282 O\n0.475007 0.750000 0.998718 O\n0.524993 0.750000 0.498718 O\n0.475007 0.250000 0.501282 O\n0.330966 0.955292 0.157963 O\n0.669034 0.455292 0.842037 O\n0.330966 0.044708 0.342037 O\n0.669034 0.544708 0.657963 O\n0.669034 0.044708 0.842037 O\n0.330966 0.544708 0.157963 O\n0.669034 0.955292 0.657963 O\n0.330966 0.455292 0.342037 O\n0.531440 0.750000 0.279422 O\n0.468560 0.250000 0.720578 O\n0.531440 0.250000 0.220578 O\n0.468560 0.750000 0.779422 O\n0.739144 0.000000 0.250000 O\n0.260856 0.500000 0.750000 O\n0.260856 0.000000 0.750000 O\n0.739144 0.500000 0.250000 O\n0.987811 0.250000 0.307317 O\n0.012189 0.750000 0.692683 O\n0.987811 0.750000 0.192683 O\n0.012189 0.250000 0.807317 O\n0.916250 0.250000 0.124971 O\n0.083750 0.750000 0.875029 O\n0.916250 0.750000 0.375029 O\n0.083750 0.250000 0.624971 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Pr",
"V",
"I",
"O"
],
"chemical_system": "I-O-Pr-V",
"density": 4.420145909116676,
"density_atomic": 0.06736432862571,
"volume": 771.9218919099253,
"volume_molar": 8.939658247705914,
"formula_full": "Pr4 V8 I4 O36",
"formula_reduced": "PrV2IO9",
"formula_anonymous": "ABC2D9",
"energy": -395.3515929,
"energy_per_atom": -7.602915248076924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -357.0195929,
"band_gap": 2.5277,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042015,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.095000Z",
"spacegroup": 57
},
{
"id": "mp-17712",
"created_at": "2022-09-04T14:44:14.658752Z",
"structure_string": "Pr4 V5 Si4 O22\n1.0\n2.855391 6.786830 0.000000\n-2.855391 6.786830 0.000000\n0.000000 2.030786 10.998240\nPr V Si O\n4 5 4 22\ndirect\n0.073328 0.073328 0.251140 Pr\n0.926672 0.926672 0.748860 Pr\n0.356252 0.356252 0.256358 Pr\n0.643748 0.643748 0.743642 Pr\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.861465 0.861465 0.457634 Si\n0.138535 0.138535 0.542366 Si\n0.703413 0.703413 0.270761 Si\n0.296587 0.296587 0.729239 Si\n0.778590 0.778590 0.368220 O\n0.221410 0.221410 0.631780 O\n0.305893 0.834551 0.587622 O\n0.165449 0.694107 0.412378 O\n0.694107 0.165449 0.412378 O\n0.834551 0.305893 0.587622 O\n0.187126 0.187126 0.400414 O\n0.812874 0.812874 0.599586 O\n0.588035 0.588035 0.337307 O\n0.411965 0.411965 0.662693 O\n0.511507 0.035252 0.811461 O\n0.964748 0.488493 0.188539 O\n0.488493 0.964748 0.188539 O\n0.650060 0.650060 0.982799 O\n0.349940 0.349940 0.017201 O\n0.857272 0.857272 0.976230 O\n0.142728 0.142728 0.023770 O\n0.035252 0.511507 0.811461 O\n0.736212 0.218466 0.130600 O\n0.218466 0.736212 0.130600 O\n0.263788 0.781534 0.869400 O\n0.781534 0.263788 0.869400 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Pr",
"V",
"Si",
"O"
],
"chemical_system": "O-Pr-Si-V",
"density": 4.996630559020312,
"density_atomic": 0.08210739980027351,
"volume": 426.27095834404207,
"volume_molar": 7.33446775156548,
"formula_full": "Pr4 V5 Si4 O22",
"formula_reduced": "Pr4V5(Si2O11)2",
"formula_anonymous": "A4B4C5D22",
"energy": -306.60523025,
"energy_per_atom": -8.760149435714284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -282.99123025,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9980029,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.041000Z",
"spacegroup": 12
},
{
"id": "mp-1044762",
"created_at": "2022-09-04T14:47:44.179232Z",
"structure_string": "Pr2 V4 Zn2 O12\n1.0\n5.568710 0.000000 0.000000\n0.000000 5.384308 0.000000\n0.000000 5.374411 7.708490\nPr V Zn O\n2 4 2 12\ndirect\n0.195788 0.737559 0.250648 Pr\n0.804212 0.737559 0.750648 Pr\n0.734131 0.001228 0.998397 V\n0.726268 0.501411 0.500370 V\n0.265869 0.001228 0.498397 V\n0.273732 0.501411 0.000370 V\n0.786949 0.246338 0.250850 Zn\n0.213051 0.246338 0.750850 Zn\n0.730324 0.166113 0.748447 O\n0.458345 0.740561 0.051949 O\n0.475652 0.351726 0.450822 O\n0.947641 0.249062 0.443810 O\n0.954489 0.627436 0.053894 O\n0.227485 0.878536 0.750827 O\n0.269676 0.166113 0.248447 O\n0.524348 0.351726 0.950822 O\n0.541655 0.740561 0.551949 O\n0.052359 0.249062 0.943810 O\n0.045511 0.627436 0.553894 O\n0.772515 0.878536 0.250827 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"V",
"Zn",
"O"
],
"chemical_system": "O-Pr-V-Zn",
"density": 5.807876167640912,
"density_atomic": 0.08653188919156889,
"volume": 231.12866466746078,
"volume_molar": 6.959446761491437,
"formula_full": "Pr2 V4 Zn2 O12",
"formula_reduced": "PrV2ZnO6",
"formula_anonymous": "ABC2D6",
"energy": -160.66744626999997,
"energy_per_atom": -8.0333723135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.62344627,
"band_gap": 0.0317000000000007,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999047,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.862000Z",
"spacegroup": 7
},
{
"id": "mp-555930",
"created_at": "2022-09-04T14:40:41.642111Z",
"structure_string": "Pr6 W2 Cl6 O12\n1.0\n4.714980 -8.166585 0.000000\n4.714980 8.166585 0.000000\n0.000000 0.000000 5.445932\nPr W Cl O\n6 2 6 12\ndirect\n0.685881 0.090386 0.250000 Pr\n0.404505 0.314119 0.250000 Pr\n0.090386 0.404505 0.750000 Pr\n0.909614 0.595495 0.250000 Pr\n0.595495 0.685881 0.750000 Pr\n0.314119 0.909614 0.750000 Pr\n0.333333 0.666667 0.250000 W\n0.666667 0.333333 0.750000 W\n0.951859 0.759481 0.750000 Cl\n0.240519 0.192378 0.750000 Cl\n0.759481 0.807622 0.250000 Cl\n0.807622 0.048141 0.750000 Cl\n0.192378 0.951859 0.250000 Cl\n0.048141 0.240519 0.250000 Cl\n0.635951 0.475731 0.518675 O\n0.364049 0.524269 0.481325 O\n0.475731 0.839780 0.018675 O\n0.839780 0.364049 0.981325 O\n0.524269 0.160220 0.518675 O\n0.364049 0.524269 0.018675 O\n0.524269 0.160220 0.981325 O\n0.839780 0.364049 0.518675 O\n0.475731 0.839780 0.481325 O\n0.635951 0.475731 0.981325 O\n0.160220 0.635951 0.481325 O\n0.160220 0.635951 0.018675 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Pr",
"W",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pr-W",
"density": 6.405620847786007,
"density_atomic": 0.06199416237504734,
"volume": 419.3943268836713,
"volume_molar": 9.71404488630354,
"formula_full": "Pr6 W2 Cl6 O12",
"formula_reduced": "Pr3W(ClO2)3",
"formula_anonymous": "AB3C3D6",
"energy": -205.93952296,
"energy_per_atom": -7.9207508830769235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.13552296,
"band_gap": 3.5317,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.350000Z",
"spacegroup": 176
}
]
}