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{
"id": "mp-504265",
"created_at": "2022-09-04T14:45:14.851579Z",
"structure_string": "Cu4 P4 O16\n1.0\n8.621990 0.000000 0.000000\n0.000000 4.762871 0.000000\n0.000000 3.536902 6.972148\nCu P O\n4 4 16\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.676436 0.136091 0.812869 P\n0.823564 0.136091 0.312869 P\n0.176436 0.863909 0.687131 P\n0.323564 0.863909 0.187131 P\n0.627320 0.827468 0.985689 O\n0.127320 0.172532 0.514311 O\n0.609623 0.205096 0.614471 O\n0.639197 0.433518 0.840320 O\n0.139197 0.566482 0.659680 O\n0.142126 0.864842 0.207143 O\n0.890377 0.205096 0.114471 O\n0.857874 0.135158 0.792857 O\n0.860803 0.433518 0.340320 O\n0.372680 0.172532 0.014311 O\n0.642126 0.135158 0.292857 O\n0.360803 0.566482 0.159680 O\n0.872680 0.827468 0.485689 O\n0.390377 0.794904 0.385529 O\n0.357874 0.864842 0.707143 O\n0.109623 0.794904 0.885529 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.6774179689903455,
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"volume": 286.31422868436556,
"volume_molar": 7.184269111366996,
"formula_full": "Cu4 P4 O16",
"formula_reduced": "CuPO4",
"formula_anonymous": "ABC4",
"energy": -162.19305638,
"energy_per_atom": -6.758044015833334,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:58.395000Z",
"spacegroup": 14
},
{
"id": "mp-1220995",
"created_at": "2022-09-04T14:45:14.815657Z",
"structure_string": "Na2 Nd2 Ti2 Nb2 O12 F2\n1.0\n-3.613599 3.799198 5.171183\n3.613599 -3.799198 5.171183\n3.613599 3.799198 -5.171183\nNa Nd Ti Nb O F\n2 2 2 2 12 2\ndirect\n0.500000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Nd\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.921322 0.171322 0.750000 O\n0.316529 0.566529 0.750000 O\n0.936735 0.582520 0.765306 O\n0.317214 0.171429 0.734694 O\n0.936735 0.171429 0.354216 O\n0.317214 0.582520 0.145784 O\n0.078678 0.828678 0.250000 O\n0.683471 0.433471 0.250000 O\n0.063265 0.417480 0.234694 O\n0.682787 0.828571 0.265306 O\n0.063265 0.828571 0.645784 O\n0.682787 0.417480 0.854216 O\n0.622518 0.872518 0.750000 F\n0.377483 0.127483 0.250000 F\n",
"nsites": 22,
"nelements": 6,
"elements": [
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"Nd",
"Ti",
"Nb",
"O",
"F"
],
"chemical_system": "F-Na-Nb-Nd-O-Ti",
"density": 4.946951220620154,
"density_atomic": 0.0774713095379021,
"volume": 283.9760955536283,
"volume_molar": 7.773381908632545,
"formula_full": "Na2 Nd2 Ti2 Nb2 O12 F2",
"formula_reduced": "NaNdTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -185.43659092,
"energy_per_atom": -8.428935950909091,
"energy_above_hull": null,
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"energy_uncorrected": -176.26859092000004,
"band_gap": 2.7682999999999995,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.567000Z",
"spacegroup": 74
},
{
"id": "mp-1046491",
"created_at": "2022-09-04T14:45:14.825698Z",
"structure_string": "Ba2 Mg2 Tl2 Co3 O10\n1.0\n3.867813 0.000000 0.000000\n-0.025387 3.903619 0.000000\n-1.688923 -1.807392 17.871187\nBa Mg Tl Co O\n2 2 2 3 10\ndirect\n0.850425 0.891680 0.722045 Ba\n0.176590 0.186424 0.279569 Ba\n0.091267 0.099616 0.090978 Mg\n0.950269 0.993219 0.911872 Mg\n0.280684 0.379849 0.565426 Tl\n0.728769 0.820233 0.435467 Tl\n0.633314 0.622917 0.158315 Co\n0.410199 0.438613 0.842625 Co\n0.439694 0.633720 0.000227 Co\n0.136557 0.615509 0.160310 O\n0.687297 0.698604 0.316832 O\n0.637070 0.118805 0.154209 O\n0.235604 0.177177 0.446641 O\n0.371420 0.154923 0.995634 O\n0.408928 0.934425 0.839006 O\n0.332538 0.368691 0.683718 O\n0.911120 0.432067 0.847292 O\n0.778574 0.724874 0.554239 O\n0.921721 0.707568 0.004630 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"Tl",
"Co",
"O"
],
"chemical_system": "Ba-Co-Mg-O-Tl",
"density": 6.577624523801146,
"density_atomic": 0.07041534473571995,
"volume": 269.8275506753541,
"volume_molar": 8.55231311101587,
"formula_full": "Ba2 Mg2 Tl2 Co3 O10",
"formula_reduced": "Ba2Mg2Tl2Co3O10",
"formula_anonymous": "A2B2C2D3E10",
"energy": -117.26828466,
"energy_per_atom": -6.172014982105264,
"energy_above_hull": null,
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"energy_uncorrected": -105.48428466,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.377000Z",
"spacegroup": 1
},
{
"id": "mp-1222205",
"created_at": "2022-09-04T14:45:14.829363Z",
"structure_string": "Mg1 I2 O6\n1.0\n-0.000347 -0.000001 -5.023780\n-2.823629 -4.892418 -0.000195\n-2.824181 4.892736 -0.000189\nMg I O\n1 2 6\ndirect\n0.572307 0.000032 0.999994 Mg\n0.524419 0.333439 0.666730 I\n0.980959 0.666661 0.333339 I\n0.348569 0.249314 0.349004 O\n0.348618 0.650924 0.900290 O\n0.348539 0.099630 0.750631 O\n0.807863 0.738159 0.646877 O\n0.807856 0.353092 0.091266 O\n0.807870 0.908748 0.261867 O\n",
"nsites": 9,
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"elements": [
"Mg",
"I",
"O"
],
"chemical_system": "I-Mg-O",
"density": 4.47507638450915,
"density_atomic": 0.06483270662265377,
"volume": 138.81882261036486,
"volume_molar": 9.288738776634311,
"formula_full": "Mg1 I2 O6",
"formula_reduced": "Mg(IO3)2",
"formula_anonymous": "AB2C6",
"energy": -46.71565566,
"energy_per_atom": -5.190628406666667,
"energy_above_hull": null,
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"energy_uncorrected": -42.59365566,
"band_gap": 3.5845,
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"is_magnetic": false,
"total_magnetization": 3.03e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:52.225000Z",
"spacegroup": 143
},
{
"id": "mp-1233154",
"created_at": "2022-09-04T14:45:14.833362Z",
"structure_string": "K2 Nd4 Mg1 Nb2 O12\n1.0\n5.845279 0.001316 -0.000940\n-2.920892 6.204898 -1.436752\n-0.001493 0.405129 8.771092\nK Nd Mg Nb O\n2 4 1 2 12\ndirect\n0.110208 0.220301 0.453022 K\n0.916405 0.831292 0.608074 K\n0.146691 0.293282 0.940081 Nd\n0.542885 0.085797 0.189513 Nd\n0.417350 0.834246 0.794365 Nd\n0.873390 0.745933 0.038673 Nd\n0.787620 0.576957 0.319290 Mg\n0.671998 0.343882 0.693909 Nb\n0.319374 0.640010 0.293860 Nb\n0.000915 0.550922 0.823378 O\n0.146130 0.841534 0.298608 O\n0.246421 0.003410 0.985666 O\n0.799939 0.135121 0.707383 O\n0.694757 0.840318 0.298703 O\n0.757649 0.003766 0.985989 O\n0.335321 0.135810 0.707737 O\n0.967890 0.421217 0.185212 O\n0.697829 0.396200 0.485997 O\n0.336605 0.675030 0.516976 O\n0.450619 0.419895 0.185754 O\n0.550836 0.551376 0.823524 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"K",
"Nd",
"Mg",
"Nb",
"O"
],
"chemical_system": "K-Mg-Nb-Nd-O",
"density": 5.459795228867153,
"density_atomic": 0.06530681789666895,
"volume": 321.5590757036583,
"volume_molar": 9.221304840680602,
"formula_full": "K2 Nd4 Mg1 Nb2 O12",
"formula_reduced": "K2Nd4MgNb2O12",
"formula_anonymous": "AB2C2D4E12",
"energy": -166.59169484,
"energy_per_atom": -7.932937849523809,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:50.610000Z",
"spacegroup": 8
},
{
"id": "mp-766435",
"created_at": "2022-09-04T14:45:14.839170Z",
"structure_string": "Mn2 Fe6 P8 O32\n1.0\n9.937214 0.000000 0.000000\n0.000000 7.726425 0.000000\n0.000000 1.513286 7.589380\nMn Fe P O\n2 6 8 32\ndirect\n0.464831 0.840230 0.404526 Mn\n0.535169 0.340230 0.404526 Mn\n0.475758 0.362822 0.894854 Fe\n0.524242 0.862822 0.894854 Fe\n0.976983 0.640714 0.609592 Fe\n0.976222 0.139373 0.109842 Fe\n0.023017 0.140714 0.609592 Fe\n0.023778 0.639373 0.109842 Fe\n0.348573 0.583611 0.163764 P\n0.349682 0.087755 0.665070 P\n0.650318 0.587755 0.665070 P\n0.651427 0.083611 0.163764 P\n0.848341 0.915214 0.834054 P\n0.847165 0.414795 0.335297 P\n0.151659 0.415214 0.834054 P\n0.152835 0.914795 0.335297 P\n0.303991 0.949403 0.301474 O\n0.301606 0.448752 0.797480 O\n0.369532 0.740583 0.011146 O\n0.371626 0.240836 0.508175 O\n0.423205 0.914222 0.639737 O\n0.422233 0.611282 0.336387 O\n0.422688 0.116283 0.837407 O\n0.419584 0.412611 0.130654 O\n0.577312 0.616283 0.837407 O\n0.580416 0.912611 0.130654 O\n0.577767 0.111282 0.336387 O\n0.576795 0.414222 0.639737 O\n0.628374 0.740836 0.508175 O\n0.630468 0.240583 0.011146 O\n0.698394 0.948752 0.797480 O\n0.696009 0.449403 0.301474 O\n0.800902 0.556982 0.694920 O\n0.802657 0.052328 0.197844 O\n0.868225 0.260346 0.489157 O\n0.870616 0.761486 0.988344 O\n0.924215 0.887321 0.661904 O\n0.920763 0.587892 0.363315 O\n0.922878 0.087996 0.862340 O\n0.921023 0.387162 0.162718 O\n0.075785 0.387321 0.661904 O\n0.079237 0.087892 0.363315 O\n0.077122 0.587996 0.862340 O\n0.078977 0.887162 0.162718 O\n0.129384 0.261486 0.988344 O\n0.131775 0.760346 0.489157 O\n0.199098 0.056982 0.694920 O\n0.197343 0.552328 0.197844 O\n",
"nsites": 48,
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"elements": [
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],
"chemical_system": "Fe-Mn-O-P",
"density": 3.433085321122633,
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"volume": 582.706059514839,
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"formula_full": "Mn2 Fe6 P8 O32",
"formula_reduced": "MnFe3(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -383.21055345,
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"updated_at": "2021-11-28T01:36:57.440000Z",
"spacegroup": 7
},
{
"id": "mp-765488",
"created_at": "2022-09-04T14:45:15.321480Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n4.858666 8.468185 0.000000\n-4.858666 8.468185 0.000000\n0.000000 0.160972 14.373457\nLi V P O\n6 6 16 58\ndirect\n0.096357 0.227795 0.942387 Li\n0.227795 0.096357 0.442387 Li\n0.322334 0.766592 0.558533 Li\n0.766592 0.322334 0.058533 Li\n0.016861 0.920737 0.007498 Li\n0.920737 0.016861 0.507498 Li\n0.567146 0.000322 0.752641 V\n0.442163 0.997730 0.242383 V\n0.000322 0.567146 0.252641 V\n0.997730 0.442163 0.742383 V\n0.435104 0.563208 0.754392 V\n0.563208 0.435104 0.254392 V\n0.220292 0.696030 0.164410 P\n0.085376 0.699950 0.656508 P\n0.696030 0.220292 0.664410 P\n0.330298 0.330869 0.866230 P\n0.330869 0.330298 0.366230 P\n0.699950 0.085376 0.156508 P\n0.775643 0.917102 0.339643 P\n0.088466 0.229678 0.157428 P\n0.917102 0.775643 0.839643 P\n0.229678 0.088466 0.657428 P\n0.304360 0.915982 0.838114 P\n0.659332 0.672415 0.633602 P\n0.672415 0.659332 0.133602 P\n0.314836 0.778558 0.342647 P\n0.915982 0.304360 0.338114 P\n0.778558 0.314836 0.842647 P\n0.241980 0.782394 0.434544 O\n0.262743 0.655633 0.663756 O\n0.996065 0.784132 0.924229 O\n0.085015 0.656267 0.172495 O\n0.382280 0.540029 0.175687 O\n0.334803 0.478689 0.821845 O\n0.540029 0.382280 0.675687 O\n0.782394 0.241980 0.934544 O\n0.655633 0.262743 0.163756 O\n0.185332 0.480335 0.322403 O\n0.080126 0.542133 0.668189 O\n0.478689 0.334803 0.321845 O\n0.326301 0.329226 0.969264 O\n0.329226 0.326301 0.469264 O\n0.480335 0.185332 0.822403 O\n0.089718 0.384449 0.173960 O\n0.183755 0.331273 0.821822 O\n0.656267 0.085015 0.672495 O\n0.798667 0.002958 0.249470 O\n0.784132 0.996065 0.424229 O\n0.799229 0.009200 0.073520 O\n0.542133 0.080126 0.168189 O\n0.331273 0.183755 0.321822 O\n0.741158 0.910801 0.831343 O\n0.384449 0.089718 0.673960 O\n0.087431 0.260934 0.665458 O\n0.002958 0.798667 0.749470 O\n0.009200 0.799229 0.573520 O\n0.003925 0.198504 0.417683 O\n0.910801 0.741158 0.331343 O\n0.616086 0.920943 0.323237 O\n0.260934 0.087431 0.165458 O\n0.660852 0.815295 0.680943 O\n0.459701 0.921049 0.829919 O\n0.198504 0.003925 0.917683 O\n0.229189 0.009486 0.568280 O\n0.208139 0.991656 0.741603 O\n0.344420 0.920484 0.332936 O\n0.815295 0.660852 0.180943 O\n0.920943 0.616086 0.823237 O\n0.522626 0.810767 0.177918 O\n0.674631 0.656124 0.030650 O\n0.656124 0.674631 0.530650 O\n0.509336 0.672112 0.674632 O\n0.921049 0.459701 0.329919 O\n0.810767 0.522626 0.677918 O\n0.343285 0.740609 0.833087 O\n0.200613 0.796340 0.258606 O\n0.200864 0.794371 0.081377 O\n0.473519 0.619606 0.324848 O\n0.672112 0.509336 0.174632 O\n0.619606 0.473519 0.824848 O\n0.920484 0.344420 0.832936 O\n0.009486 0.229189 0.068280 O\n0.991656 0.208139 0.241603 O\n0.740609 0.343285 0.333087 O\n0.794371 0.200864 0.581377 O\n0.796340 0.200613 0.758606 O\n",
"nsites": 86,
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"elements": [
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],
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"density": 2.4861647505161133,
"density_atomic": 0.07271095335048018,
"volume": 1182.7654024210653,
"volume_molar": 8.282302022601977,
"formula_full": "Li6 V6 P16 O58",
"formula_reduced": "Li3V3P8O29",
"formula_anonymous": "A3B3C8D29",
"energy": -657.14840903,
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"updated_at": "2021-11-28T01:36:54.572000Z",
"spacegroup": 9
},
{
"id": "mp-768668",
"created_at": "2022-09-04T14:45:15.325914Z",
"structure_string": "Li4 Ti3 V3 W2 O16\n1.0\n2.997674 5.212030 0.000000\n-2.997674 5.212030 0.000000\n0.000000 0.265533 9.872740\nLi Ti V W O\n4 3 3 2 16\ndirect\n0.665206 0.665206 0.101079 Li\n0.996163 0.996163 0.011543 Li\n0.002693 0.002693 0.505748 Li\n0.332451 0.332451 0.598740 Li\n0.336446 0.838907 0.785668 Ti\n0.838907 0.336446 0.785668 Ti\n0.173584 0.173584 0.279882 Ti\n0.826072 0.826072 0.787945 V\n0.185423 0.651766 0.288806 V\n0.651766 0.185423 0.288806 V\n0.669792 0.669792 0.510800 W\n0.339333 0.339333 0.012472 W\n0.336771 0.836114 0.404968 O\n0.522399 0.522399 0.657288 O\n0.650623 0.650623 0.894210 O\n0.005288 0.005288 0.691662 O\n0.007153 0.007153 0.197711 O\n0.836114 0.336771 0.404968 O\n0.507318 0.961192 0.655549 O\n0.961192 0.507318 0.655549 O\n0.162994 0.162994 0.891524 O\n0.829960 0.829960 0.410952 O\n0.038098 0.474273 0.157524 O\n0.474273 0.038098 0.157524 O\n0.319356 0.319356 0.399001 O\n0.169862 0.674578 0.900549 O\n0.485730 0.485730 0.155496 O\n0.674578 0.169862 0.900549 O\n",
"nsites": 28,
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],
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