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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=27",
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"results": [
{
"id": "mp-707771",
"created_at": "2022-09-04T14:41:05.156380Z",
"structure_string": "H12 Ru12 C40 Cl4 O36\n1.0\n6.704245 0.000000 0.000000\n0.000000 14.617131 0.000000\n0.000000 0.000000 17.593144\nH Ru C Cl O\n12 12 40 4 36\ndirect\n0.067037 0.250000 0.573393 H\n0.432963 0.250000 0.073393 H\n0.932963 0.750000 0.426607 H\n0.567037 0.750000 0.926607 H\n0.053579 0.334672 0.697276 H\n0.446421 0.165328 0.197276 H\n0.946421 0.834672 0.302724 H\n0.553579 0.665328 0.802724 H\n0.946421 0.665328 0.302724 H\n0.553579 0.834672 0.802724 H\n0.053579 0.165328 0.697276 H\n0.446421 0.334672 0.197276 H\n0.195999 0.349232 0.609719 Ru\n0.304001 0.150768 0.109719 Ru\n0.804001 0.849232 0.390281 Ru\n0.695999 0.650768 0.890281 Ru\n0.804001 0.650768 0.390281 Ru\n0.695999 0.849232 0.890281 Ru\n0.195999 0.150768 0.609719 Ru\n0.304001 0.349232 0.109719 Ru\n0.191179 0.250000 0.752248 Ru\n0.308821 0.250000 0.252248 Ru\n0.808821 0.750000 0.247752 Ru\n0.691179 0.750000 0.747752 Ru\n0.941729 0.250000 0.813467 C\n0.558271 0.250000 0.313467 C\n0.058271 0.750000 0.186533 C\n0.441729 0.750000 0.686533 C\n0.330595 0.342384 0.807227 C\n0.169405 0.157616 0.307227 C\n0.669405 0.842384 0.192773 C\n0.830595 0.657616 0.692773 C\n0.669405 0.657616 0.192773 C\n0.830595 0.842384 0.692773 C\n0.330595 0.157616 0.807227 C\n0.169405 0.342384 0.307227 C\n0.325296 0.454258 0.651385 C\n0.174704 0.045742 0.151385 C\n0.674704 0.954258 0.348615 C\n0.825296 0.545742 0.848615 C\n0.674704 0.545742 0.348615 C\n0.825296 0.954258 0.848615 C\n0.325296 0.045742 0.651385 C\n0.174704 0.454258 0.151385 C\n0.344658 0.360398 0.517859 C\n0.155342 0.139602 0.017859 C\n0.655342 0.860398 0.482141 C\n0.844658 0.639602 0.982141 C\n0.655342 0.639602 0.482141 C\n0.844658 0.860398 0.982141 C\n0.344658 0.139602 0.517859 C\n0.155342 0.360398 0.017859 C\n0.950811 0.410935 0.573751 C\n0.549189 0.089065 0.073751 C\n0.049189 0.910935 0.426249 C\n0.450811 0.589065 0.926249 C\n0.049189 0.589065 0.426249 C\n0.450811 0.910935 0.926249 C\n0.950811 0.089065 0.573751 C\n0.549189 0.410935 0.073751 C\n0.383019 0.250000 0.658340 C\n0.116981 0.250000 0.158340 C\n0.616981 0.750000 0.341660 C\n0.883019 0.750000 0.841660 C\n0.642461 0.250000 0.658925 Cl\n0.857539 0.250000 0.158925 Cl\n0.357539 0.750000 0.341075 Cl\n0.142461 0.750000 0.841075 Cl\n0.796710 0.250000 0.848859 O\n0.703290 0.250000 0.348859 O\n0.203290 0.750000 0.151141 O\n0.296710 0.750000 0.651141 O\n0.422129 0.397359 0.839462 O\n0.077871 0.102641 0.339462 O\n0.577871 0.897359 0.160538 O\n0.922129 0.602641 0.660538 O\n0.577871 0.602641 0.160538 O\n0.922129 0.897359 0.660538 O\n0.422129 0.102641 0.839462 O\n0.077871 0.397359 0.339462 O\n0.407214 0.516331 0.677852 O\n0.092786 0.983669 0.177852 O\n0.592786 0.016331 0.322148 O\n0.907214 0.483669 0.822148 O\n0.592786 0.483669 0.322148 O\n0.907214 0.016331 0.822148 O\n0.407214 0.983669 0.677852 O\n0.092786 0.516331 0.177852 O\n0.439226 0.365810 0.462948 O\n0.060774 0.134190 0.962948 O\n0.560774 0.865810 0.537052 O\n0.939226 0.634190 0.037052 O\n0.560774 0.634190 0.537052 O\n0.939226 0.865810 0.037052 O\n0.439226 0.134190 0.462948 O\n0.060774 0.365810 0.962948 O\n0.808348 0.445618 0.550428 O\n0.691652 0.054382 0.050428 O\n0.191652 0.945618 0.449572 O\n0.308348 0.554382 0.949572 O\n0.191652 0.554382 0.449572 O\n0.308348 0.945618 0.949572 O\n0.808348 0.054382 0.550428 O\n0.691652 0.445618 0.050428 O\n",
"nsites": 104,
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"elements": [
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"Ru",
"C",
"Cl",
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],
"chemical_system": "C-Cl-H-O-Ru",
"density": 2.3338588286030864,
"density_atomic": 0.060322296355798985,
"volume": 1724.072296362473,
"volume_molar": 9.983275047222355,
"formula_full": "H12 Ru12 C40 Cl4 O36",
"formula_reduced": "H3Ru3C10ClO9",
"formula_anonymous": "AB3C3D9E10",
"energy": -790.3137436000001,
"energy_per_atom": -7.5991706115384625,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -760.9777436,
"band_gap": 2.4491,
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"is_magnetic": false,
"total_magnetization": 0.1680718,
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"updated_at": "2021-11-28T01:35:12.958000Z",
"spacegroup": 62
},
{
"id": "mp-1217638",
"created_at": "2022-09-04T14:41:05.157049Z",
"structure_string": "Ti3 Fe3 Bi7 O21\n1.0\n-2.807097 -2.906163 0.008876\n-2.807097 2.906163 -0.008876\n-2.807097 0.090262 -28.260220\nTi Fe Bi O\n3 3 7 21\ndirect\n0.432455 0.495866 0.071679 Ti\n0.671250 0.688239 0.640511 Ti\n0.310376 0.331650 0.357974 Ti\n0.488392 0.581487 0.930121 Fe\n0.576048 0.637570 0.786382 Fe\n0.356614 0.430598 0.212788 Fe\n0.906797 0.803514 0.289689 Bi\n0.202431 0.089651 0.707918 Bi\n0.027650 0.978713 0.993638 Bi\n0.956530 0.894998 0.148472 Bi\n0.116948 0.033506 0.849546 Bi\n0.859639 0.685599 0.454762 Bi\n0.312208 0.145237 0.542555 Bi\n0.239518 0.339904 0.420578 O\n0.662087 0.759333 0.578580 O\n0.400924 0.595727 0.003349 O\n0.616342 0.216815 0.651510 O\n0.777952 0.390970 0.347578 O\n0.131675 0.732148 0.651510 O\n0.261452 0.874470 0.347578 O\n0.485800 0.654202 0.859998 O\n0.337223 0.522567 0.140210 O\n0.964718 0.632254 0.935422 O\n0.366996 0.045335 0.072329 O\n0.432324 0.099860 0.935422 O\n0.882336 0.560675 0.072329 O\n0.278276 0.720973 0.499430 O\n0.779596 0.222294 0.499430 O\n0.517659 0.156786 0.791376 O\n0.836711 0.489884 0.208220 O\n0.051838 0.690965 0.791376 O\n0.301896 0.955069 0.208220 O\n0.572118 0.710701 0.717180 O\n0.284221 0.433438 0.282341 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-O-Ti",
"density": 7.598887685854067,
"density_atomic": 0.0737395070878461,
"volume": 461.0825504908203,
"volume_molar": 8.166776532457433,
"formula_full": "Ti3 Fe3 Bi7 O21",
"formula_reduced": "Ti3Fe3(BiO3)7",
"formula_anonymous": "A3B3C7D21",
"energy": -252.10664076,
"energy_per_atom": -7.41490119882353,
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"updated_at": "2021-11-28T01:35:13.980000Z",
"spacegroup": 8
},
{
"id": "mp-1204523",
"created_at": "2022-09-04T14:41:05.150159Z",
"structure_string": "Rb12 In2 P6 S28\n1.0\n5.636027 10.110167 0.000000\n-5.636027 10.110167 0.000000\n0.000000 4.172284 12.717172\nRb In P S\n12 2 6 28\ndirect\n0.021190 0.789551 0.587138 Rb\n0.210449 0.978810 0.912862 Rb\n0.978810 0.210449 0.412862 Rb\n0.789551 0.021190 0.087138 Rb\n0.897794 0.672710 0.350221 Rb\n0.327290 0.102206 0.149779 Rb\n0.102206 0.327290 0.649779 Rb\n0.672710 0.897794 0.850221 Rb\n0.797893 0.436115 0.009900 Rb\n0.563885 0.202107 0.490100 Rb\n0.202107 0.563885 0.990100 Rb\n0.436115 0.797893 0.509900 Rb\n0.365987 0.634013 0.250000 In\n0.634013 0.365987 0.750000 In\n0.274196 0.342259 0.329355 P\n0.657741 0.725804 0.170645 P\n0.725804 0.657741 0.670645 P\n0.342259 0.274196 0.829355 P\n0.058006 0.941994 0.250000 P\n0.941994 0.058006 0.750000 P\n0.133302 0.785853 0.161227 S\n0.214147 0.866698 0.338773 S\n0.866698 0.214147 0.838773 S\n0.785853 0.133302 0.661227 S\n0.472380 0.441053 0.132132 S\n0.558947 0.527620 0.367868 S\n0.527620 0.558947 0.867868 S\n0.441053 0.472380 0.632132 S\n0.244489 0.494703 0.401406 S\n0.505297 0.755511 0.098594 S\n0.755511 0.505297 0.598594 S\n0.494703 0.244489 0.901406 S\n0.133438 0.405234 0.237995 S\n0.594766 0.866562 0.262005 S\n0.866562 0.594766 0.762005 S\n0.405234 0.133438 0.737995 S\n0.830554 0.696064 0.067275 S\n0.303936 0.169446 0.432725 S\n0.169446 0.303936 0.932725 S\n0.696064 0.830554 0.567275 S\n0.726121 0.521836 0.259739 S\n0.478164 0.273879 0.240261 S\n0.273879 0.478164 0.740261 S\n0.521836 0.726121 0.759739 S\n0.030313 0.119579 0.151507 S\n0.880421 0.969687 0.348493 S\n0.969687 0.880421 0.848493 S\n0.119579 0.030313 0.651507 S\n",
"nsites": 48,
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"elements": [
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"In",
"P",
"S"
],
"chemical_system": "In-P-Rb-S",
"density": 2.6798536437917644,
"density_atomic": 0.03311992176442958,
"volume": 1449.2787857835901,
"volume_molar": 18.182835100980558,
"formula_full": "Rb12 In2 P6 S28",
"formula_reduced": "Rb6InP3S14",
"formula_anonymous": "AB3C6D14",
"energy": -217.7552624,
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"updated_at": "2021-11-28T01:35:09.162000Z",
"spacegroup": 15
},
{
"id": "mp-1185643",
"created_at": "2022-09-04T14:41:05.154454Z",
"structure_string": "Mg16 Al12 Ag1\n1.0\n7.549465 -4.358685 3.082057\n-0.056401 8.554555 2.989954\n-7.436662 -4.228431 2.989954\nMg Al Ag\n16 12 1\ndirect\n0.590607 0.293523 0.000000 Mg\n0.002301 0.347671 0.000000 Mg\n0.997138 0.000000 0.000000 Mg\n0.316776 0.601520 0.000000 Mg\n0.682579 0.680480 0.279177 Mg\n0.590607 0.000000 0.293524 Mg\n0.002099 0.598697 0.319520 Mg\n0.002302 0.000000 0.347671 Mg\n0.715256 0.398481 0.398481 Mg\n0.403402 0.720823 0.401303 Mg\n0.002099 0.319520 0.598697 Mg\n0.316775 0.000000 0.601520 Mg\n0.654629 0.652328 0.652328 Mg\n0.682579 0.279177 0.680480 Mg\n0.297083 0.706476 0.706476 Mg\n0.403402 0.401303 0.720823 Mg\n0.643093 0.812431 0.000000 Al\n0.815249 0.624663 0.000000 Al\n0.367090 0.368248 0.183795 Al\n0.183294 0.816204 0.184453 Al\n0.830662 0.187569 0.187570 Al\n0.367090 0.183795 0.368248 Al\n0.190585 0.375338 0.375338 Al\n0.815249 0.000000 0.624663 Al\n0.998842 0.815547 0.631753 Al\n0.643093 0.000000 0.812431 Al\n0.998842 0.631753 0.815548 Al\n0.183294 0.184453 0.816204 Al\n0.303988 0.000000 0.000001 Ag\n",
"nsites": 29,
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"elements": [
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],
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"density": 2.3429719839814527,
"density_atomic": 0.049868154678792985,
"volume": 581.5334492882807,
"volume_molar": 12.076125131939133,
"formula_full": "Mg16 Al12 Ag1",
"formula_reduced": "Mg16Al12Ag",
"formula_anonymous": "AB12C16",
"energy": -74.1174478,
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"updated_at": "2021-11-28T01:35:21.244000Z",
"spacegroup": 160
},
{
"id": "mp-1183038",
"created_at": "2022-09-04T14:41:05.165476Z",
"structure_string": "Zr1 Zn1 Ir2\n1.0\n0.000000 3.181607 3.181607\n3.181607 0.000000 3.181607\n3.181607 3.181607 0.000000\nZr Zn Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Zn\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ir-Zn-Zr",
"density": 13.948597683565513,
"density_atomic": 0.06209982769902448,
"volume": 64.41241704222692,
"volume_molar": 9.697516053002834,
"formula_full": "Zr1 Zn1 Ir2",
"formula_reduced": "ZrZnIr2",
"formula_anonymous": "ABC2",
"energy": -30.06515588,
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"total_magnetization": 8.69e-05,
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"updated_at": "2021-11-28T01:35:08.786000Z",
"spacegroup": 225
},
{
"id": "mp-1227644",
"created_at": "2022-09-04T14:41:05.178975Z",
"structure_string": "Ca4 Mg3 Fe1 Si8 O24\n1.0\n5.322354 0.000000 0.000000\n-1.364218 6.571531 0.000000\n-2.594131 -0.634291 13.129559\nCa Mg Fe Si O\n4 3 1 8 24\ndirect\n0.100410 0.700976 0.850646 Ca\n0.600135 0.700232 0.349902 Ca\n0.398564 0.297398 0.648810 Ca\n0.899708 0.299151 0.149547 Ca\n0.296463 0.092716 0.046502 Mg\n0.703608 0.907093 0.953815 Mg\n0.204116 0.908089 0.453752 Mg\n0.796343 0.093262 0.546383 Fe\n0.867177 0.621521 0.597354 Si\n0.366147 0.620310 0.096730 Si\n0.041331 0.194351 0.811459 Si\n0.540301 0.193606 0.309471 Si\n0.633810 0.379930 0.903460 Si\n0.134965 0.381270 0.402478 Si\n0.458539 0.805407 0.690783 Si\n0.959316 0.806631 0.189887 Si\n0.169040 0.632061 0.667191 O\n0.669447 0.633237 0.166487 O\n0.813578 0.333368 0.816762 O\n0.314238 0.334011 0.315882 O\n0.330790 0.367409 0.833833 O\n0.830505 0.366637 0.333564 O\n0.687081 0.668009 0.683662 O\n0.186155 0.666914 0.183319 O\n0.735499 0.391073 0.557507 O\n0.236921 0.388865 0.057341 O\n0.017453 0.114516 0.696222 O\n0.515030 0.115372 0.193848 O\n0.763246 0.611364 0.942605 O\n0.263401 0.612271 0.442353 O\n0.485379 0.884685 0.806316 O\n0.984858 0.885152 0.305586 O\n0.871925 0.793016 0.512695 O\n0.371981 0.796307 0.014209 O\n0.040506 0.028374 0.898808 O\n0.537063 0.025492 0.395849 O\n0.628003 0.203612 0.985770 O\n0.136445 0.205463 0.484740 O\n0.450909 0.969291 0.602645 O\n0.959611 0.971555 0.101826 O\n",
"nsites": 40,
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"elements": [
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"Fe",
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"O"
],
"chemical_system": "Ca-Fe-Mg-O-Si",
"density": 3.2462352601272007,
"density_atomic": 0.08710428784103146,
"volume": 459.21964338887057,
"volume_molar": 6.913713330611955,
"formula_full": "Ca4 Mg3 Fe1 Si8 O24",
"formula_reduced": "Ca4Mg3Fe(SiO3)8",
"formula_anonymous": "AB3C4D8E24",
"energy": -313.94010956,
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"energy_uncorrected": -295.19610956,
"band_gap": 4.1563,
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"updated_at": "2021-11-28T01:35:14.248000Z",
"spacegroup": 1
},
{
"id": "mp-1216660",
"created_at": "2022-09-04T14:41:05.181517Z",
"structure_string": "U2 Mn2 Co2\n1.0\n-3.501862 0.015342 -3.492688\n3.501862 -3.492688 0.015342\n-3.501862 -3.492688 0.015342\nU Mn Co\n2 2 2\ndirect\n0.500000 0.751554 0.748446 U\n0.000000 0.998446 0.001554 U\n0.250000 0.875000 0.375000 Mn\n0.750000 0.375000 0.375000 Mn\n0.750000 0.375000 0.875000 Co\n0.250000 0.375000 0.375000 Co\n",
"nsites": 6,
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"elements": [
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"Mn",
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],
"chemical_system": "Co-Mn-U",
"density": 13.679124978884866,
"density_atomic": 0.07022811680382458,
"volume": 85.43586633200512,
"volume_molar": 8.575113550064662,
"formula_full": "U2 Mn2 Co2",
"formula_reduced": "UMnCo",
"formula_anonymous": "ABC",
"energy": -55.72550878,
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"energy_above_hull": null,
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"energy_uncorrected": -55.72550878,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:10.633000Z",
"spacegroup": 74
},
{
"id": "mp-1219572",
"created_at": "2022-09-04T14:41:05.189337Z",
"structure_string": "Rb1 Li1 Mn1 S2\n1.0\n-1.967377 1.967377 6.495512\n1.967377 -1.967377 6.495512\n1.967377 1.967377 -6.495512\nRb Li Mn S\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Mn\n0.662458 0.662458 0.000000 S\n0.337542 0.337542 0.000000 S\n",
"nsites": 5,
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"elements": [
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"Li",
"Mn",
"S"
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