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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=10198",
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"results": [
{
"id": "mp-1233534",
"created_at": "2022-09-04T14:42:47.373286Z",
"structure_string": "Mg1 P4 Br12 O4\n1.0\n7.085401 -0.522056 -0.031964\n-0.856430 10.217991 0.050712\n-0.008315 0.095758 11.218034\nMg P Br O\n1 4 12 4\ndirect\n0.500306 0.996124 0.759771 Mg\n0.375588 0.312735 0.256726 P\n0.626256 0.685372 0.764813 P\n0.926185 0.212193 0.754072 P\n0.095054 0.809079 0.242171 P\n0.768831 0.658266 0.598362 Br\n0.929439 0.968859 0.204114 Br\n0.231220 0.859802 0.415004 Br\n0.656926 0.155317 0.916618 Br\n0.199594 0.357072 0.407877 Br\n0.799431 0.624806 0.909247 Br\n0.360192 0.547319 0.763390 Br\n0.686563 0.131344 0.591125 Br\n0.159594 0.947939 0.728079 Br\n0.200029 0.344829 0.098677 Br\n0.327590 0.835637 0.110720 Br\n0.615592 0.476342 0.250580 Br\n0.594721 0.824903 0.779921 O\n0.972686 0.357653 0.740149 O\n0.432486 0.180727 0.262835 O\n0.979217 0.676179 0.239647 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Mg",
"P",
"Br",
"O"
],
"chemical_system": "Br-Mg-O-P",
"density": 2.40926742978934,
"density_atomic": 0.02601844770354033,
"volume": 807.1196344716034,
"volume_molar": 23.145657375941635,
"formula_full": "Mg1 P4 Br12 O4",
"formula_reduced": "MgP4(Br3O)4",
"formula_anonymous": "AB4C4D12",
"energy": -90.63609962,
"energy_per_atom": -4.316004743809524,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.254000Z",
"spacegroup": 1
},
{
"id": "mp-697842",
"created_at": "2022-09-04T14:47:00.466940Z",
"structure_string": "Mn10 Fe20 O40\n1.0\n5.336566 0.001266 3.057717\n1.795270 4.981123 3.030539\n0.101027 -0.072935 30.395750\nMn Fe O\n10 20 40\ndirect\n0.125585 0.128470 0.024810 Mn\n0.002381 0.500143 0.099514 Mn\n0.128669 0.127284 0.224312 Mn\n0.128352 0.122436 0.425415 Mn\n0.000682 0.497553 0.500560 Mn\n0.120620 0.124349 0.627158 Mn\n0.002588 0.501439 0.299683 Mn\n0.122237 0.127152 0.825253 Mn\n0.998346 0.502359 0.700177 Mn\n0.878815 0.874438 0.973800 Mn\n0.502299 0.001466 0.099341 Fe\n0.500029 0.503541 0.999434 Fe\n0.500882 0.499626 0.099371 Fe\n0.497122 0.005267 0.299203 Fe\n0.501837 0.498678 0.199326 Fe\n0.498962 0.500552 0.298789 Fe\n0.877569 0.875318 0.175025 Fe\n0.498899 0.001195 0.500524 Fe\n0.497350 0.496890 0.401208 Fe\n0.499029 0.495707 0.500690 Fe\n0.869269 0.876801 0.374784 Fe\n0.499789 0.502585 0.600433 Fe\n0.497639 0.501215 0.699990 Fe\n0.875273 0.872543 0.575482 Fe\n0.500283 0.497084 0.800101 Fe\n0.497277 0.001283 0.700337 Fe\n0.500532 0.499565 0.900134 Fe\n0.867712 0.878192 0.775951 Fe\n0.499613 0.999521 0.900443 Fe\n0.998937 0.500570 0.899937 Fe\n0.261870 0.274764 0.051888 O\n0.261241 0.266580 0.141381 O\n0.284367 0.716530 0.048981 O\n0.709425 0.263920 0.050694 O\n0.272175 0.257958 0.251759 O\n0.284930 0.741584 0.147492 O\n0.739976 0.733968 0.057842 O\n0.270882 0.258719 0.342899 O\n0.283726 0.716213 0.250103 O\n0.721357 0.278181 0.149442 O\n0.713438 0.256911 0.252762 O\n0.748386 0.730309 0.146208 O\n0.260007 0.266007 0.453507 O\n0.265140 0.744143 0.349978 O\n0.724502 0.739574 0.258759 O\n0.722862 0.264749 0.351439 O\n0.282337 0.250850 0.544030 O\n0.262466 0.707389 0.453224 O\n0.711945 0.261725 0.451769 O\n0.729823 0.746040 0.350793 O\n0.288076 0.740968 0.546758 O\n0.259182 0.268648 0.653040 O\n0.727483 0.754564 0.451771 O\n0.737587 0.289327 0.546891 O\n0.280288 0.717730 0.650489 O\n0.261869 0.262689 0.742642 O\n0.713162 0.258923 0.652286 O\n0.743941 0.737049 0.545810 O\n0.284737 0.739706 0.748406 O\n0.263827 0.260190 0.853281 O\n0.723270 0.278277 0.749156 O\n0.736480 0.741398 0.656751 O\n0.267773 0.268540 0.941795 O\n0.266836 0.707032 0.854204 O\n0.708308 0.263215 0.853704 O\n0.741548 0.732124 0.747569 O\n0.295744 0.732677 0.947230 O\n0.728108 0.295090 0.947254 O\n0.738963 0.728505 0.856955 O\n0.733389 0.734011 0.947871 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.744605340153001,
"density_atomic": 0.08672442673600418,
"volume": 807.1543697035366,
"volume_molar": 6.943996042005396,
"formula_full": "Mn10 Fe20 O40",
"formula_reduced": "Mn(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -581.53409394,
"energy_per_atom": -8.307629913428572,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -492.25409394,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.703000Z",
"spacegroup": 1
},
{
"id": "mp-1211603",
"created_at": "2022-09-04T14:46:34.357279Z",
"structure_string": "La12 Al10 Fe18\n1.0\n-4.104018 4.104018 11.980845\n4.104018 -4.104018 11.980845\n4.104018 4.104018 -11.980845\nLa Al Fe\n12 10 18\ndirect\n0.857247 0.357247 0.836348 La\n0.142753 0.642753 0.163652 La\n0.520899 0.020899 0.163652 La\n0.357247 0.520899 0.500000 La\n0.979101 0.142753 0.500000 La\n0.479101 0.979101 0.836348 La\n0.642753 0.479101 0.500000 La\n0.020899 0.857247 0.500000 La\n0.106558 0.106558 0.000000 La\n0.893442 0.893442 0.000000 La\n0.393442 0.393442 0.000000 La\n0.606558 0.606558 0.000000 La\n0.209608 0.709608 0.736986 Al\n0.790392 0.290392 0.263014 Al\n0.972622 0.472622 0.263014 Al\n0.709608 0.972622 0.500000 Al\n0.527378 0.790392 0.500000 Al\n0.027378 0.527378 0.736986 Al\n0.290392 0.027378 0.500000 Al\n0.472622 0.209608 0.500000 Al\n0.250000 0.250000 0.000000 Al\n0.750000 0.750000 0.000000 Al\n0.210443 0.068092 0.278535 Fe\n0.789557 0.931908 0.721465 Fe\n0.068092 0.789557 0.857650 Fe\n0.710443 0.431908 0.142350 Fe\n0.931908 0.210443 0.142350 Fe\n0.289557 0.568092 0.857650 Fe\n0.568092 0.710443 0.278535 Fe\n0.431908 0.289557 0.721465 Fe\n0.731433 0.231433 0.852358 Fe\n0.268567 0.768567 0.147642 Fe\n0.379075 0.879075 0.147642 Fe\n0.231433 0.379075 0.500000 Fe\n0.120925 0.268567 0.500000 Fe\n0.620925 0.120925 0.852358 Fe\n0.768567 0.620925 0.500000 Fe\n0.879075 0.731433 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n",
"nsites": 40,
"nelements": 3,
"elements": [
"La",
"Al",
"Fe"
],
"chemical_system": "Al-Fe-La",
"density": 6.052150570413227,
"density_atomic": 0.049555748090225844,
"volume": 807.1717518454619,
"volume_molar": 12.152254767772904,
"formula_full": "La12 Al10 Fe18",
"formula_reduced": "La6Al5Fe9",
"formula_anonymous": "A5B6C9",
"energy": -257.93175697,
"energy_per_atom": -6.44829392425,
"energy_above_hull": null,
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"energy_uncorrected": -257.93175697,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.309000Z",
"spacegroup": 140
},
{
"id": "mp-1194418",
"created_at": "2022-09-04T14:42:52.235835Z",
"structure_string": "Cs4 Ce4 Si4 S16\n1.0\n6.528292 0.000000 0.000000\n0.000000 6.772325 0.000000\n0.000000 0.000000 18.258094\nCs Ce Si S\n4 4 4 16\ndirect\n0.502287 0.750000 0.215304 Cs\n0.997713 0.750000 0.715304 Cs\n0.497713 0.250000 0.784696 Cs\n0.002287 0.250000 0.284696 Cs\n0.292228 0.750000 0.477814 Ce\n0.207772 0.750000 0.977814 Ce\n0.707772 0.250000 0.522186 Ce\n0.792228 0.250000 0.022186 Ce\n0.787797 0.750000 0.415291 Si\n0.712203 0.750000 0.915291 Si\n0.212203 0.250000 0.584709 Si\n0.287797 0.250000 0.084709 Si\n0.047257 0.750000 0.346116 S\n0.452743 0.750000 0.846116 S\n0.952743 0.250000 0.653884 S\n0.547257 0.250000 0.153884 S\n0.625430 0.750000 0.027928 S\n0.874570 0.750000 0.527928 S\n0.374570 0.250000 0.972072 S\n0.125430 0.250000 0.472072 S\n0.590324 0.502100 0.398023 S\n0.909676 0.997900 0.898023 S\n0.409676 0.002100 0.601977 S\n0.090324 0.497900 0.101977 S\n0.409676 0.497900 0.601977 S\n0.090324 0.002100 0.101977 S\n0.590324 0.997900 0.398023 S\n0.909676 0.502100 0.898023 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cs",
"Ce",
"Si",
"S"
],
"chemical_system": "Ce-Cs-S-Si",
"density": 3.5330102806737362,
"density_atomic": 0.034686879348684876,
"volume": 807.2216505420974,
"volume_molar": 17.361437157443007,
"formula_full": "Cs4 Ce4 Si4 S16",
"formula_reduced": "CsCeSiS4",
"formula_anonymous": "ABCD4",
"energy": -162.83252371,
"energy_per_atom": -5.815447275357143,
"energy_above_hull": null,
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"energy_uncorrected": -154.78452371,
"band_gap": 0.0225000000000008,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.695000Z",
"spacegroup": 62
},
{
"id": "mp-1194031",
"created_at": "2022-09-04T14:47:41.802012Z",
"structure_string": "Pr8 Mn2 Sb18\n1.0\n2.117945 12.186299 0.000000\n-2.117945 12.186299 0.000000\n0.000000 2.170375 15.637899\nPr Mn Sb\n8 2 18\ndirect\n0.066196 0.066196 0.607355 Pr\n0.933804 0.933804 0.392645 Pr\n0.059090 0.059090 0.180534 Pr\n0.940910 0.940910 0.819466 Pr\n0.113054 0.113054 0.857829 Pr\n0.886946 0.886946 0.142171 Pr\n0.205802 0.205802 0.387130 Pr\n0.794198 0.794198 0.612870 Pr\n0.270279 0.270279 0.875465 Mn\n0.729721 0.729721 0.124535 Mn\n0.072125 0.072125 0.385578 Sb\n0.927875 0.927875 0.614422 Sb\n0.500000 0.500000 0.500000 Sb\n0.191872 0.191872 0.666422 Sb\n0.808128 0.808128 0.333578 Sb\n0.408522 0.408522 0.980147 Sb\n0.591478 0.591478 0.019853 Sb\n0.000000 0.000000 0.000000 Sb\n0.358272 0.358272 0.729361 Sb\n0.641728 0.641728 0.270639 Sb\n0.334164 0.334164 0.457912 Sb\n0.665836 0.665836 0.542088 Sb\n0.717847 0.717847 0.805883 Sb\n0.282153 0.282153 0.194117 Sb\n0.806631 0.806631 0.971231 Sb\n0.193369 0.193369 0.028769 Sb\n0.539909 0.539909 0.762550 Sb\n0.460091 0.460091 0.237450 Sb\n",
"nsites": 28,
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"elements": [
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"Mn",
"Sb"
],
"chemical_system": "Mn-Pr-Sb",
"density": 7.053400333911503,
"density_atomic": 0.034686711187795656,
"volume": 807.2255639459892,
"volume_molar": 17.361521325546885,
"formula_full": "Pr8 Mn2 Sb18",
"formula_reduced": "Pr4MnSb9",
"formula_anonymous": "AB4C9",
"energy": -153.40362269,
"energy_per_atom": -5.478700810357142,
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"updated_at": "2021-11-28T01:38:16.089000Z",
"spacegroup": 12
},
{
"id": "mp-560601",
"created_at": "2022-09-04T14:45:09.218771Z",
"structure_string": "K8 Cu4 S4 Cl8 O16\n1.0\n6.219316 0.000000 0.000000\n0.000000 7.850654 0.000000\n0.000000 0.000000 16.533709\nK Cu S Cl O\n8 4 4 8 16\ndirect\n0.250000 0.880082 0.406238 K\n0.250000 0.382736 0.716942 K\n0.750000 0.117264 0.216942 K\n0.750000 0.119918 0.593762 K\n0.750000 0.619918 0.906238 K\n0.250000 0.882736 0.783058 K\n0.750000 0.617264 0.283058 K\n0.250000 0.380082 0.093762 K\n0.250000 0.878979 0.037660 Cu\n0.750000 0.121021 0.962340 Cu\n0.250000 0.378979 0.462340 Cu\n0.750000 0.621021 0.537660 Cu\n0.250000 0.870037 0.197336 S\n0.750000 0.129963 0.802664 S\n0.750000 0.629963 0.697336 S\n0.250000 0.370037 0.302664 S\n0.250000 0.662012 0.947686 Cl\n0.250000 0.098848 0.951705 Cl\n0.750000 0.901152 0.048295 Cl\n0.250000 0.598848 0.548295 Cl\n0.750000 0.337988 0.052314 Cl\n0.750000 0.401152 0.451705 Cl\n0.750000 0.837988 0.447686 Cl\n0.250000 0.162012 0.552314 Cl\n0.750000 0.275991 0.863136 O\n0.250000 0.224009 0.363136 O\n0.554719 0.632880 0.747878 O\n0.750000 0.775991 0.636864 O\n0.945281 0.632880 0.747878 O\n0.250000 0.524694 0.358356 O\n0.445281 0.367120 0.252122 O\n0.750000 0.975306 0.858356 O\n0.750000 0.475306 0.641644 O\n0.054719 0.367120 0.252122 O\n0.945281 0.132880 0.752122 O\n0.250000 0.724009 0.136864 O\n0.445281 0.867120 0.247878 O\n0.054719 0.867120 0.247878 O\n0.554719 0.132880 0.752122 O\n0.250000 0.024694 0.141644 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Cu",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-K-O-S",
"density": 2.5400526822369494,
"density_atomic": 0.04954972412900025,
"volume": 807.2698829939392,
"volume_molar": 12.15373216674558,
"formula_full": "K8 Cu4 S4 Cl8 O16",
"formula_reduced": "K2CuS(ClO2)2",
"formula_anonymous": "ABC2D2E4",
"energy": -211.54262426,
"energy_per_atom": -5.2885656065,
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"updated_at": "2021-11-28T01:36:48.907000Z",
"spacegroup": 62
},
{
"id": "mp-764318",
"created_at": "2022-09-04T14:46:32.404852Z",
"structure_string": "Li6 V3 Fe3 P12 O42\n1.0\n-4.893080 0.000000 0.000000\n2.276144 6.671871 0.000000\n-0.012778 -0.039095 -24.728243\nLi V Fe P O\n6 3 3 12 42\ndirect\n0.176049 0.674785 0.379055 Li\n0.175719 0.675917 0.045636 Li\n0.176201 0.676710 0.712423 Li\n0.823828 0.324669 0.879221 Li\n0.824657 0.324330 0.545354 Li\n0.823835 0.324583 0.212635 Li\n0.214786 0.728234 0.833094 V\n0.215290 0.728214 0.166777 V\n0.783643 0.271393 0.667092 V\n0.217061 0.732701 0.500457 Fe\n0.783667 0.268346 0.333295 Fe\n0.783160 0.267676 0.000107 Fe\n0.400685 0.521860 0.940102 P\n0.399253 0.521959 0.606319 P\n0.400719 0.521924 0.273390 P\n0.213222 0.086260 0.738606 P\n0.212377 0.085360 0.405456 P\n0.212704 0.086327 0.072199 P\n0.786682 0.914570 0.905330 P\n0.786947 0.913160 0.572027 P\n0.786779 0.914513 0.238682 P\n0.599711 0.477828 0.773323 P\n0.600102 0.478258 0.439900 P\n0.600655 0.478217 0.106442 P\n0.049762 0.852782 0.892154 O\n0.049527 0.852627 0.225352 O\n0.051004 0.853060 0.558408 O\n0.132480 0.885942 0.101583 O\n0.131435 0.885962 0.767982 O\n0.132629 0.884172 0.435371 O\n0.187925 0.482518 0.987635 O\n0.187704 0.482360 0.320879 O\n0.187064 0.482489 0.653953 O\n0.247063 0.506809 0.218745 O\n0.246963 0.506502 0.885448 O\n0.247915 0.507417 0.551497 O\n0.397487 0.605218 0.773996 O\n0.398063 0.605391 0.440274 O\n0.397770 0.604768 0.107334 O\n0.602591 0.917731 0.855449 O\n0.600999 0.915829 0.522258 O\n0.602290 0.917616 0.188812 O\n0.596099 0.753656 0.949160 O\n0.595097 0.752774 0.615779 O\n0.596408 0.753555 0.282539 O\n0.404379 0.247520 0.782535 O\n0.405231 0.247427 0.115799 O\n0.404839 0.246320 0.449154 O\n0.398218 0.082896 0.688714 O\n0.398666 0.083159 0.355611 O\n0.398711 0.083833 0.022233 O\n0.602215 0.394194 0.940327 O\n0.602194 0.395320 0.607200 O\n0.601966 0.394052 0.273709 O\n0.752231 0.494170 0.718630 O\n0.752706 0.491644 0.384863 O\n0.751910 0.492855 0.051440 O\n0.812922 0.517795 0.820659 O\n0.812517 0.517553 0.487429 O\n0.812780 0.517567 0.153889 O\n0.868288 0.116220 0.935102 O\n0.868192 0.116125 0.268483 O\n0.868146 0.114137 0.601412 O\n0.951012 0.148294 0.725213 O\n0.948339 0.145422 0.391952 O\n0.948532 0.146526 0.058539 O\n",
"nsites": 66,
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"elements": [
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"O"
],
"chemical_system": "Fe-Li-O-P-V",
"density": 2.8913978194358463,
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