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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12173",
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"results": [
{
"id": "mp-1217119",
"created_at": "2022-09-04T14:40:09.979209Z",
"structure_string": "Ti4 Mn2 Ni2 O12\n1.0\n-2.566720 -4.445591 0.000005\n5.133460 0.000019 0.000002\n-0.000003 2.963707 9.461977\nTi Mn Ni O\n4 2 2 12\ndirect\n0.856140 0.428075 0.284226 Ti\n0.856123 0.928064 0.784197 Ti\n0.145604 0.072800 0.218415 Ti\n0.145583 0.572791 0.718375 Ti\n0.357188 0.178587 0.535733 Mn\n0.357122 0.678550 0.035685 Mn\n0.648553 0.824278 0.472848 Ni\n0.648558 0.324275 0.972864 Ni\n0.436851 0.343502 0.129982 O\n0.436855 0.843462 0.629997 O\n0.036650 0.693149 0.129980 O\n0.036637 0.193173 0.629999 O\n0.786503 0.093356 0.129981 O\n0.786555 0.593388 0.630000 O\n0.562767 0.136619 0.366280 O\n0.562752 0.636607 0.866283 O\n0.940114 0.803495 0.366282 O\n0.940126 0.303523 0.866284 O\n0.229656 0.426154 0.366292 O\n0.229663 0.926150 0.866293 O\n",
"nsites": 20,
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"elements": [
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"volume": 215.93390090199202,
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"formula_full": "Ti4 Mn2 Ni2 O12",
"formula_reduced": "Ti2MnNiO6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:34:47.250000Z",
"spacegroup": 146
},
{
"id": "mp-569594",
"created_at": "2022-09-04T14:40:01.832763Z",
"structure_string": "Fe7 Mo6\n1.0\n8.618047 -2.380015 0.000000\n8.618047 2.380015 0.000000\n7.960767 0.000000 4.069569\nFe Mo\n7 6\ndirect\n0.589134 0.091519 0.091519 Fe\n0.091519 0.091519 0.589134 Fe\n0.908481 0.908481 0.410866 Fe\n0.908481 0.410866 0.908481 Fe\n0.000000 0.000000 0.000000 Fe\n0.091519 0.589134 0.091519 Fe\n0.410866 0.908481 0.908481 Fe\n0.346558 0.346558 0.346558 Mo\n0.165891 0.165891 0.165891 Mo\n0.549307 0.549307 0.549307 Mo\n0.653442 0.653442 0.653442 Mo\n0.450693 0.450693 0.450693 Mo\n0.834109 0.834109 0.834109 Mo\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Fe",
"Mo"
],
"chemical_system": "Fe-Mo",
"density": 9.614101541898435,
"density_atomic": 0.07787111403089282,
"volume": 166.9425198520041,
"volume_molar": 7.733471949060486,
"formula_full": "Fe7 Mo6",
"formula_reduced": "Fe7Mo6",
"formula_anonymous": "A6B7",
"energy": -124.32625316,
"energy_per_atom": -9.563557935384615,
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"updated_at": "2021-11-28T01:34:46.381000Z",
"spacegroup": 166
},
{
"id": "mp-728720",
"created_at": "2022-09-04T14:40:02.005107Z",
"structure_string": "Sr2 V4 P4 H16 O28\n1.0\n4.553622 4.550831 0.000000\n-4.553622 4.550831 0.000000\n0.000000 2.411435 12.907132\nSr V P H O\n2 4 4 16 28\ndirect\n0.455424 0.067911 0.779155 Sr\n0.067911 0.455424 0.279155 Sr\n0.247349 0.026473 0.481235 V\n0.026473 0.247349 0.981235 V\n0.737262 0.497617 0.565398 V\n0.497617 0.737262 0.065398 V\n0.733662 0.011296 0.525142 P\n0.011296 0.733662 0.025142 P\n0.240765 0.511925 0.523264 P\n0.511925 0.240765 0.023264 P\n0.361469 0.069850 0.232165 H\n0.069850 0.361469 0.732165 H\n0.137034 0.990236 0.282137 H\n0.990236 0.137034 0.782137 H\n0.713026 0.402629 0.832256 H\n0.402629 0.713026 0.332256 H\n0.709751 0.619998 0.763674 H\n0.619998 0.709751 0.263674 H\n0.927829 0.837415 0.830280 H\n0.837415 0.927829 0.330280 H\n0.926057 0.885836 0.708497 H\n0.885836 0.926057 0.208497 H\n0.309559 0.688867 0.694309 H\n0.688867 0.309559 0.194309 H\n0.373040 0.599837 0.800575 H\n0.599837 0.373040 0.300575 H\n0.215126 0.999721 0.608823 O\n0.999721 0.215126 0.108823 O\n0.559472 0.019644 0.454460 O\n0.019644 0.559472 0.954460 O\n0.943654 0.049369 0.452488 O\n0.049369 0.943654 0.952488 O\n0.257101 0.344583 0.447195 O\n0.344583 0.257101 0.947195 O\n0.246236 0.723618 0.449713 O\n0.723618 0.246236 0.949713 O\n0.792720 0.516811 0.439041 O\n0.516811 0.792720 0.939041 O\n0.732082 0.796622 0.594965 O\n0.796622 0.732082 0.094965 O\n0.036246 0.485474 0.601247 O\n0.485474 0.036246 0.101247 O\n0.420515 0.498594 0.591195 O\n0.498594 0.420515 0.091195 O\n0.702544 0.178348 0.602611 O\n0.178348 0.702544 0.102611 O\n0.252355 0.086311 0.291468 O\n0.086311 0.252355 0.791468 O\n0.671363 0.471401 0.765198 O\n0.471401 0.671363 0.265198 O\n0.847031 0.902630 0.776173 O\n0.902630 0.847031 0.276173 O\n0.298882 0.716449 0.766403 O\n0.716449 0.298882 0.266403 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Sr",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Sr-V",
"density": 3.0017409466692113,
"density_atomic": 0.10094535232103832,
"volume": 534.9429048329321,
"volume_molar": 5.965743465680002,
"formula_full": "Sr2 V4 P4 H16 O28",
"formula_reduced": "SrV2P2(H4O7)2",
"formula_anonymous": "AB2C2D8E14",
"energy": -367.74023952,
"energy_per_atom": -6.810004435555555,
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"energy_uncorrected": -341.70423952,
"band_gap": 0.6762999999999999,
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"updated_at": "2021-11-28T01:34:46.734000Z",
"spacegroup": 9
},
{
"id": "mp-1203609",
"created_at": "2022-09-04T14:40:02.011267Z",
"structure_string": "Fe4 S16 N16 Cl16\n1.0\n8.387317 0.000000 0.000000\n0.000000 10.656608 0.000000\n-4.302464 0.000000 15.014103\nFe S N Cl\n4 16 16 16\ndirect\n0.232986 0.358409 0.743588 Fe\n0.767014 0.858409 0.756412 Fe\n0.767014 0.641591 0.256412 Fe\n0.232986 0.141591 0.243588 Fe\n0.635027 0.253648 0.605887 S\n0.364973 0.753648 0.894113 S\n0.364973 0.746352 0.394113 S\n0.635027 0.246352 0.105887 S\n0.854371 0.262788 0.391090 S\n0.145629 0.762788 0.108910 S\n0.145629 0.737212 0.608910 S\n0.854371 0.237212 0.891090 S\n0.745548 0.058516 0.494686 S\n0.254452 0.558516 0.005314 S\n0.254452 0.941484 0.505314 S\n0.745548 0.441484 0.994686 S\n0.743388 0.455731 0.500475 S\n0.256612 0.955731 0.999525 S\n0.256612 0.544269 0.499525 S\n0.743388 0.044269 0.000475 S\n0.865149 0.376694 0.458747 N\n0.134851 0.876694 0.041253 N\n0.134851 0.623306 0.541253 N\n0.865149 0.123306 0.958747 N\n0.651915 0.382758 0.560748 N\n0.348085 0.882758 0.939252 N\n0.348085 0.617242 0.439252 N\n0.651915 0.117242 0.060748 N\n0.797969 0.132631 0.420120 N\n0.202031 0.632631 0.079880 N\n0.202031 0.867369 0.579880 N\n0.797969 0.367369 0.920120 N\n0.725701 0.134212 0.579477 N\n0.274299 0.634212 0.920523 N\n0.274299 0.865788 0.420523 N\n0.725701 0.365788 0.079477 N\n0.315712 0.259244 0.873319 Cl\n0.684288 0.759244 0.626681 Cl\n0.684288 0.740756 0.126681 Cl\n0.315712 0.240756 0.373319 Cl\n0.198793 0.230672 0.628176 Cl\n0.801207 0.730672 0.871824 Cl\n0.801207 0.769328 0.371824 Cl\n0.198793 0.269328 0.128176 Cl\n0.997602 0.454407 0.738057 Cl\n0.002398 0.954407 0.761943 Cl\n0.002398 0.545593 0.261943 Cl\n0.997602 0.045593 0.238057 Cl\n0.421707 0.499944 0.734545 Cl\n0.578293 0.999944 0.765455 Cl\n0.578293 0.500056 0.265455 Cl\n0.421707 0.000056 0.234545 Cl\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Fe",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-Fe-N-S",
"density": 1.890458353134974,
"density_atomic": 0.03874912539399812,
"volume": 1341.9657726792027,
"volume_molar": 15.54135918880062,
"formula_full": "Fe4 S16 N16 Cl16",
"formula_reduced": "FeS4(NCl)4",
"formula_anonymous": "AB4C4D4",
"energy": -275.28262233000004,
"energy_per_atom": -5.293896583269231,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -259.68262233,
"band_gap": 0.4962,
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"is_magnetic": true,
"total_magnetization": 24.2767573,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.422000Z",
"spacegroup": 14
},
{
"id": "mp-704942",
"created_at": "2022-09-04T14:40:01.374253Z",
"structure_string": "Li4 Cr2 P10 O30\n1.0\n9.590634 0.000000 0.000000\n0.000000 5.269295 0.000000\n0.000000 4.204690 12.424879\nLi Cr P O\n4 2 10 30\ndirect\n0.605583 0.935504 0.936898 Li\n0.398672 0.054805 0.068295 Li\n0.394417 0.935504 0.436898 Li\n0.601328 0.054805 0.568295 Li\n0.997358 0.009650 0.996272 Cr\n0.002642 0.009650 0.496272 Cr\n0.520135 0.473925 0.141525 P\n0.181583 0.422081 0.581920 P\n0.822790 0.594641 0.412156 P\n0.522151 0.516887 0.361769 P\n0.983320 0.013460 0.246359 P\n0.479865 0.473925 0.641525 P\n0.177210 0.594641 0.912156 P\n0.477849 0.516887 0.861769 P\n0.016680 0.013460 0.746359 P\n0.818417 0.422081 0.081920 P\n0.500701 0.754246 0.067717 O\n0.145860 0.299924 0.937811 O\n0.157330 0.720676 0.552118 O\n0.116515 0.272758 0.700037 O\n0.661043 0.645504 0.398554 O\n0.407975 0.715022 0.347408 O\n0.940799 0.972712 0.652043 O\n0.592025 0.715022 0.847408 O\n0.338957 0.645504 0.898554 O\n0.582303 0.493685 0.251598 O\n0.495734 0.236832 0.936162 O\n0.417697 0.493685 0.751598 O\n0.937389 0.050935 0.839822 O\n0.842670 0.720676 0.052118 O\n0.883485 0.272758 0.200037 O\n0.059201 0.972712 0.152043 O\n0.407022 0.273887 0.157017 O\n0.504266 0.236832 0.436162 O\n0.870054 0.728061 0.492203 O\n0.592978 0.273887 0.657017 O\n0.879214 0.760619 0.292803 O\n0.129946 0.728061 0.992203 O\n0.341172 0.351297 0.601899 O\n0.658828 0.351297 0.101899 O\n0.499299 0.754246 0.567717 O\n0.854140 0.299924 0.437811 O\n0.120786 0.760619 0.792803 O\n0.135565 0.287490 0.502013 O\n0.062611 0.050935 0.339822 O\n0.864435 0.287490 0.002013 O\n",
"nsites": 46,
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"elements": [
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"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.436918709381796,
"density_atomic": 0.0732598175726116,
"volume": 627.902191462694,
"volume_molar": 8.220250827175681,
"formula_full": "Li4 Cr2 P10 O30",
"formula_reduced": "Li2Cr(PO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -349.67944315,
"energy_per_atom": -7.601727025,
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"updated_at": "2021-11-28T01:34:44.183000Z",
"spacegroup": 7
},
{
"id": "mp-1227480",
"created_at": "2022-09-04T14:40:07.075753Z",
"structure_string": "Ca2 Nd2 Nb3 Fe1 O14\n1.0\n3.772038 6.385571 0.000000\n-3.772038 6.385571 0.000000\n0.000000 4.166921 6.082041\nCa Nd Nb Fe O\n2 2 3 1 14\ndirect\n0.500000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.000000 0.000000 0.500000 Nb\n0.500000 0.000000 0.000000 Nb\n0.000000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Fe\n0.680532 0.680532 0.069493 O\n0.077023 0.077023 0.670635 O\n0.070211 0.679044 0.675916 O\n0.674548 0.069841 0.078113 O\n0.069841 0.674548 0.078113 O\n0.679044 0.070211 0.675916 O\n0.319468 0.319468 0.930507 O\n0.922977 0.922977 0.329365 O\n0.929789 0.320956 0.324084 O\n0.325452 0.930159 0.921887 O\n0.930159 0.325452 0.921887 O\n0.320956 0.929789 0.324084 O\n0.624814 0.624814 0.624543 O\n0.375186 0.375186 0.375457 O\n",
"nsites": 22,
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"elements": [
"Ca",
"Nd",
"Nb",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Nb-Nd-O",
"density": 5.254911285810528,
"density_atomic": 0.07508748260845044,
"volume": 292.99157776697245,
"volume_molar": 8.020166012759976,
"formula_full": "Ca2 Nd2 Nb3 Fe1 O14",
"formula_reduced": "Ca2Nd2Nb3FeO14",
"formula_anonymous": "AB2C2D3E14",
"energy": -192.49856741,
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"updated_at": "2021-11-28T01:34:49.356000Z",
"spacegroup": 12
},
{
"id": "mp-1224904",
"created_at": "2022-09-04T14:40:12.514056Z",
"structure_string": "Ga2 Fe1 P3 O12\n1.0\n2.491393 4.360250 0.000000\n-2.491393 4.360250 0.000000\n0.000000 0.022282 11.282663\nGa Fe P O\n2 1 3 12\ndirect\n0.541535 0.000278 0.665106 Ga\n0.999722 0.458465 0.334894 Ga\n0.453856 0.546144 0.000000 Fe\n0.458327 0.541673 0.500000 P\n0.543009 0.002140 0.169323 P\n0.997860 0.456991 0.830677 P\n0.588263 0.314754 0.605765 O\n0.316142 0.094688 0.275059 O\n0.088738 0.587568 0.936943 O\n0.685246 0.411737 0.394235 O\n0.905312 0.683858 0.724941 O\n0.412432 0.911262 0.063057 O\n0.409828 0.857367 0.540351 O\n0.859633 0.727462 0.207863 O\n0.732053 0.406930 0.870006 O\n0.142633 0.590172 0.459649 O\n0.272538 0.140367 0.792137 O\n0.593070 0.267947 0.129994 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Ga-O-P",
"density": 3.2529741352830484,
"density_atomic": 0.07343063136268105,
"volume": 245.1293100163642,
"volume_molar": 8.201128940667907,
"formula_full": "Ga2 Fe1 P3 O12",
"formula_reduced": "Ga2Fe(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -135.03623270999998,
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"updated_at": "2021-11-28T01:34:55.791000Z",
"spacegroup": 5
},
{
"id": "mp-1233507",
"created_at": "2022-09-04T14:40:06.983094Z",
"structure_string": "Mg1 Mn6 O4 F8\n1.0\n-5.402561 -0.504012 -0.134209\n0.265586 4.710122 -6.829155\n-0.583048 -4.512091 -3.229717\nMg Mn O F\n1 6 4 8\ndirect\n0.214490 0.082559 0.421704 Mg\n0.577217 0.931501 0.664564 Mn\n0.530332 0.693429 0.172194 Mn\n0.504077 0.328723 0.826897 Mn\n0.909518 0.639386 0.649196 Mn\n0.945031 0.406932 0.141664 Mn\n0.020069 0.000509 0.973802 Mn\n0.746083 0.827656 0.924350 O\n0.668172 0.742079 0.450929 O\n0.666655 0.506525 0.973646 O\n0.355261 0.133927 0.711563 O\n0.747980 0.399449 0.506145 F\n0.866985 0.067624 0.390175 F\n0.798914 0.198932 0.935634 F\n0.199759 0.474869 0.807052 F\n0.299745 0.928965 0.157590 F\n0.176448 0.590234 0.305311 F\n0.261318 0.262852 0.179467 F\n0.178612 0.858844 0.631034 F\n",
"nsites": 19,
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"elements": [
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"F"
],
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"density": 3.846848864541438,
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"volume": 246.01207269391523,
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"formula_full": "Mg1 Mn6 O4 F8",
"formula_reduced": "MgMn6(OF2)4",
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"energy": -140.87231884,
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"spacegroup": 1
},
{
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"structure_string": "Ba6 Ir6 O18\n1.0\n5.010790 2.909586 0.000000\n-5.010790 2.909586 0.000000\n0.000000 0.482537 14.616178\nBa Ir O\n6 6 18\ndirect\n0.996111 0.003889 0.750000 Ba\n0.003889 0.996111 0.250000 Ba\n0.343220 0.676542 0.904457 Ba\n0.323458 0.656780 0.595543 Ba\n0.656780 0.323458 0.095543 Ba\n0.676542 0.343220 0.404457 Ba\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.324447 0.654064 0.153255 Ir\n0.345936 0.675553 0.346745 Ir\n0.675553 0.345936 0.846745 Ir\n0.654064 0.324447 0.653255 Ir\n0.710404 0.889914 0.406794 O\n0.110086 0.289596 0.093206 O\n0.289596 0.110086 0.593206 O\n0.889914 0.710404 0.906794 O\n0.099590 0.797766 0.092435 O\n0.202234 0.900410 0.407565 O\n0.900410 0.202234 0.907565 O\n0.797766 0.099590 0.592435 O\n0.186576 0.379472 0.447109 O\n0.620528 0.813424 0.052891 O\n0.813424 0.620528 0.552891 O\n0.379472 0.186576 0.947109 O\n0.514744 0.485256 0.750000 O\n0.485256 0.514744 0.250000 O\n0.955999 0.486734 0.741616 O\n0.513266 0.044001 0.758384 O\n0.044001 0.513266 0.258384 O\n0.486734 0.955999 0.241616 O\n",
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"formula_full": "Ba6 Ir6 O18",
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},
{
"id": "mp-1190668",
"created_at": "2022-09-04T14:40:01.843187Z",
"structure_string": "Co2 Br4 N12 O4\n1.0\n4.884546 4.752282 0.000000\n-4.884546 4.752282 0.000000\n0.000000 3.845214 9.823896\nCo Br N O\n2 4 12 4\ndirect\n0.034631 0.965369 0.750000 Co\n0.965369 0.034631 0.250000 Co\n0.785386 0.050585 0.549564 Br\n0.949415 0.214614 0.950436 Br\n0.214614 0.949415 0.450436 Br\n0.050585 0.785386 0.049564 Br\n0.657250 0.342750 0.750000 N\n0.342750 0.657250 0.250000 N\n0.194282 0.805718 0.750000 N\n0.805718 0.194282 0.250000 N\n0.094578 0.211048 0.779157 N\n0.788952 0.905422 0.720843 N\n0.905422 0.788952 0.220843 N\n0.211048 0.094578 0.279157 N\n0.878393 0.859138 0.943426 N\n0.140862 0.121607 0.556574 N\n0.121607 0.140862 0.056574 N\n0.859138 0.878393 0.443426 N\n0.722976 0.505967 0.668139 O\n0.494033 0.277024 0.831861 O\n0.277024 0.494033 0.331861 O\n0.505967 0.722976 0.168139 O\n",
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"elements": [
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],
"chemical_system": "Br-Co-N-O",
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"density_atomic": 0.048237247841129226,
"volume": 456.0790879375548,
"volume_molar": 12.484420296601694,
"formula_full": "Co2 Br4 N12 O4",
"formula_reduced": "CoBr2(N3O)2",
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"energy": -115.24222707,
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"updated_at": "2021-11-28T01:34:55.860000Z",
"spacegroup": 15
},
{
"id": "mp-1226304",
"created_at": "2022-09-04T14:40:01.907928Z",
"structure_string": "Cr4 Ga1 Cu1 Se8\n1.0\n0.000000 5.280936 5.280936\n5.280936 0.000000 5.280936\n5.280936 5.280936 0.000000\nCr Ga Cu Se\n4 1 1 8\ndirect\n0.636924 0.121025 0.121025 Cr\n0.121025 0.636924 0.121025 Cr\n0.121025 0.121025 0.636924 Cr\n0.121025 0.121025 0.121025 Cr\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Cu\n0.349548 0.883484 0.883484 Se\n0.883484 0.349548 0.883484 Se\n0.883484 0.883484 0.349548 Se\n0.883484 0.883484 0.883484 Se\n0.905768 0.364744 0.364744 Se\n0.364744 0.905768 0.364744 Se\n0.364744 0.364744 0.905768 Se\n0.364744 0.364744 0.364744 Se\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cr-Cu-Ga-Se",
"density": 5.48490994703238,
"density_atomic": 0.04752972780635866,
"volume": 294.55249685076126,
"volume_molar": 12.670261408891008,
"formula_full": "Cr4 Ga1 Cu1 Se8",
"formula_reduced": "Cr4GaCuSe8",
"formula_anonymous": "ABC4D8",
"energy": -84.93486987,
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"updated_at": "2021-11-28T01:34:43.820000Z",
"spacegroup": 216
},
{
"id": "mp-1181336",
"created_at": "2022-09-04T14:40:01.384014Z",
"structure_string": "Fe4 P4 H24 N8 O16\n1.0\n6.453084 0.000000 0.000000\n0.000000 7.698018 0.000000\n0.000000 0.000000 10.238611\nFe P H N O\n4 4 24 8 16\ndirect\n0.750000 0.411534 0.340678 Fe\n0.750000 0.088466 0.840678 Fe\n0.250000 0.588466 0.659322 Fe\n0.250000 0.911534 0.159322 Fe\n0.750000 0.457344 0.661056 P\n0.750000 0.042656 0.161056 P\n0.250000 0.542656 0.338944 P\n0.250000 0.957344 0.838944 P\n0.621713 0.588621 0.129150 H\n0.878287 0.911379 0.629150 H\n0.121713 0.411379 0.870850 H\n0.378287 0.088621 0.370850 H\n0.378287 0.411379 0.870850 H\n0.121713 0.088621 0.370850 H\n0.878287 0.588621 0.129150 H\n0.621713 0.911379 0.629150 H\n0.750000 0.412845 0.074958 H\n0.750000 0.087155 0.574958 H\n0.250000 0.587155 0.925042 H\n0.250000 0.912845 0.425042 H\n0.378481 0.291945 0.546600 H\n0.121519 0.208055 0.046600 H\n0.878481 0.708055 0.453400 H\n0.621519 0.791945 0.953400 H\n0.621519 0.708055 0.453400 H\n0.878481 0.791945 0.953400 H\n0.121519 0.291945 0.546600 H\n0.378481 0.208055 0.046600 H\n0.750000 0.769896 0.320150 H\n0.750000 0.730104 0.820150 H\n0.250000 0.230104 0.679850 H\n0.250000 0.269896 0.179850 H\n0.750000 0.512290 0.141786 N\n0.750000 0.987710 0.641786 N\n0.250000 0.487710 0.858214 N\n0.250000 0.012290 0.358214 N\n0.750000 0.685178 0.397431 N\n0.750000 0.814822 0.897431 N\n0.250000 0.314822 0.602569 N\n0.250000 0.185178 0.102569 N\n0.559630 0.579949 0.665325 O\n0.940370 0.920051 0.165325 O\n0.059630 0.420051 0.334675 O\n0.440370 0.079949 0.834675 O\n0.440370 0.420051 0.334675 O\n0.059630 0.079949 0.834675 O\n0.940370 0.579949 0.665325 O\n0.559630 0.920051 0.165325 O\n0.750000 0.335561 0.781414 O\n0.750000 0.164439 0.281414 O\n0.250000 0.664439 0.218586 O\n0.250000 0.835561 0.718586 O\n0.750000 0.345964 0.533425 O\n0.750000 0.154036 0.033425 O\n0.250000 0.654036 0.466575 O\n0.250000 0.845964 0.966575 O\n",
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"formula_full": "Fe4 P4 H24 N8 O16",
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}
]
}