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{
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"results": [
{
"id": "mp-1202964",
"created_at": "2022-09-04T14:47:07.169083Z",
"structure_string": "Rb2 Zn1 P4 H8 O16\n1.0\n6.686164 -0.013074 2.241622\n0.131240 7.411435 1.013786\n-0.074478 -0.029975 7.784413\nRb Zn P H O\n2 1 4 8 16\ndirect\n0.403735 0.282059 0.211065 Rb\n0.596265 0.717941 0.788935 Rb\n0.000000 0.500000 0.000000 Zn\n0.739417 0.801125 0.250718 P\n0.260583 0.198875 0.749282 P\n0.150788 0.740939 0.259186 P\n0.849212 0.259061 0.740814 P\n0.422504 0.737876 0.411289 H\n0.577496 0.262124 0.588711 H\n0.229801 0.969242 0.041232 H\n0.770199 0.030758 0.958768 H\n0.883406 0.308323 0.351196 H\n0.116594 0.691677 0.648804 H\n0.885280 0.176644 0.204926 H\n0.114720 0.823356 0.795074 H\n0.745708 0.653515 0.133205 O\n0.254292 0.346485 0.866795 O\n0.552585 0.788200 0.424231 O\n0.447415 0.211800 0.575769 O\n0.764725 0.993281 0.152824 O\n0.235275 0.006719 0.847176 O\n0.912453 0.765765 0.350911 O\n0.087547 0.234235 0.649089 O\n0.190792 0.617806 0.111497 O\n0.809208 0.382194 0.888503 O\n0.228974 0.674849 0.417964 O\n0.771026 0.325151 0.582036 O\n0.234424 0.934429 0.174504 O\n0.765576 0.065571 0.825496 O\n0.947993 0.285357 0.222889 O\n0.052007 0.714643 0.777111 O\n",
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"elements": [
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"O"
],
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"volume": 387.1954024396091,
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"formula_full": "Rb2 Zn1 P4 H8 O16",
"formula_reduced": "Rb2ZnP4(HO2)8",
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"updated_at": "2021-11-28T01:37:56.542000Z",
"spacegroup": 2
},
{
"id": "mp-626259",
"created_at": "2022-09-04T14:47:08.303838Z",
"structure_string": "H12 N4 O16\n1.0\n5.309746 0.000000 0.000000\n0.000000 6.614439 0.000000\n0.000000 0.000000 8.372386\nH N O\n12 4 16\ndirect\n0.333395 0.101081 0.830338 H\n0.642347 0.091804 0.818569 H\n0.477557 0.144292 0.662358 H\n0.142347 0.908196 0.181431 H\n0.977557 0.855708 0.337642 H\n0.833395 0.898919 0.169662 H\n0.142347 0.408196 0.318569 H\n0.977557 0.355708 0.162358 H\n0.833395 0.398919 0.330338 H\n0.477557 0.644292 0.837642 H\n0.333395 0.601081 0.669662 H\n0.642347 0.591804 0.681431 H\n0.977689 0.215125 0.604063 N\n0.477689 0.784875 0.395937 N\n0.477689 0.284875 0.104063 N\n0.977689 0.715125 0.895937 N\n0.185946 0.266174 0.542022 O\n0.685946 0.733826 0.457978 O\n0.685946 0.233826 0.042022 O\n0.185946 0.766174 0.957978 O\n0.771488 0.257143 0.533394 O\n0.271488 0.742857 0.466606 O\n0.271488 0.242857 0.033394 O\n0.771488 0.757143 0.966606 O\n0.974352 0.121957 0.736244 O\n0.474352 0.878043 0.263756 O\n0.474352 0.378043 0.236244 O\n0.974352 0.621957 0.763756 O\n0.480150 0.059053 0.761913 O\n0.980150 0.940947 0.238087 O\n0.980150 0.440947 0.261913 O\n0.480150 0.559053 0.738087 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"H",
"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.8303276754911326,
"density_atomic": 0.10882632747782219,
"volume": 294.0464935428544,
"volume_molar": 5.533716794060939,
"formula_full": "H12 N4 O16",
"formula_reduced": "H3NO4",
"formula_anonymous": "AB3C4",
"energy": -184.84379265,
"energy_per_atom": -5.7763685203125,
"energy_above_hull": null,
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"energy_uncorrected": -173.85179265,
"band_gap": 3.3335,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:56.536000Z",
"spacegroup": 33
},
{
"id": "mp-1183234",
"created_at": "2022-09-04T14:47:08.778279Z",
"structure_string": "Ac1 Se3\n1.0\n-2.175476 2.175476 5.434144\n2.175476 -2.175476 5.434144\n2.175476 2.175476 -5.434144\nAc Se\n1 3\ndirect\n0.000000 0.000000 0.000000 Ac\n0.750000 0.250000 0.500000 Se\n0.250000 0.750000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ac",
"Se"
],
"chemical_system": "Ac-Se",
"density": 7.487813502825031,
"density_atomic": 0.03888304467898945,
"volume": 102.87260251925206,
"volume_molar": 15.487832317961663,
"formula_full": "Ac1 Se3",
"formula_reduced": "AcSe3",
"formula_anonymous": "AB3",
"energy": -20.21366468,
"energy_per_atom": -5.05341617,
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"energy_uncorrected": -18.79766468,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:56.534000Z",
"spacegroup": 139
},
{
"id": "mp-767297",
"created_at": "2022-09-04T14:47:12.712304Z",
"structure_string": "Mn2 H16 C4 S4 N4 O8\n1.0\n9.209567 0.000000 0.000000\n0.000000 7.656006 0.000000\n0.000000 3.295769 7.364451\nMn H C S N O\n2 16 4 4 4 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.878506 0.044592 0.171262 H\n0.621494 0.544592 0.171262 H\n0.557016 0.338837 0.250795 H\n0.961097 0.393439 0.298271 H\n0.803501 0.326536 0.373263 H\n0.942984 0.838837 0.250795 H\n0.538903 0.893439 0.298271 H\n0.696499 0.826536 0.373263 H\n0.303501 0.173464 0.626737 H\n0.461097 0.106561 0.701729 H\n0.057016 0.161163 0.749205 H\n0.196499 0.673464 0.626737 H\n0.038903 0.606561 0.701729 H\n0.442984 0.661163 0.749205 H\n0.378506 0.455408 0.828738 H\n0.121494 0.955408 0.828738 H\n0.284887 0.139259 0.224464 C\n0.215113 0.639259 0.224464 C\n0.784887 0.360741 0.775536 C\n0.715113 0.860741 0.775536 C\n0.429119 0.182241 0.095848 S\n0.070881 0.682241 0.095848 S\n0.929119 0.317759 0.904152 S\n0.570881 0.817759 0.904152 S\n0.181384 0.105453 0.318878 N\n0.318616 0.605453 0.318878 N\n0.681384 0.394547 0.681122 N\n0.818616 0.894547 0.681122 N\n0.617385 0.426457 0.284765 O\n0.906920 0.290372 0.393838 O\n0.882615 0.926457 0.284765 O\n0.593080 0.790372 0.393838 O\n0.406920 0.209628 0.606162 O\n0.117385 0.073543 0.715235 O\n0.093080 0.709628 0.606162 O\n0.382615 0.573543 0.715235 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Mn",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O-S",
"density": 1.5552365554152368,
"density_atomic": 0.07318157344812583,
"volume": 519.2563948756308,
"volume_molar": 8.229039738082083,
"formula_full": "Mn2 H16 C4 S4 N4 O8",
"formula_reduced": "MnH8C2S2(NO2)2",
"formula_anonymous": "AB2C2D2E4F8",
"energy": -233.04557006,
"energy_per_atom": -6.132778159473684,
"energy_above_hull": null,
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"energy_uncorrected": -220.75757006,
"band_gap": 3.9825,
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"updated_at": "2021-11-28T01:37:56.532000Z",
"spacegroup": 14
},
{
"id": "mp-862711",
"created_at": "2022-09-04T14:47:08.193062Z",
"structure_string": "Sc2 Cd1 In1\n1.0\n0.000000 3.556006 3.556006\n3.556006 0.000000 3.556006\n3.556006 3.556006 0.000000\nSc Cd In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
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"elements": [
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"Cd",
"In"
],
"chemical_system": "Cd-In-Sc",
"density": 5.8557671203565675,
"density_atomic": 0.0444777224502055,
"volume": 89.9326624576641,
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"formula_full": "Sc2 Cd1 In1",
"formula_reduced": "Sc2CdIn",
"formula_anonymous": "ABC2",
"energy": -17.835345,
"energy_per_atom": -4.45883625,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.530000Z",
"spacegroup": 225
},
{
"id": "mp-13549",
"created_at": "2022-09-04T14:47:11.869765Z",
"structure_string": "Ce4 Zn4 Au4\n1.0\n4.652876 0.000000 0.000000\n0.000000 6.988137 0.000000\n0.000000 0.000000 8.040365\nCe Zn Au\n4 4 4\ndirect\n0.750000 0.494709 0.774821 Ce\n0.250000 0.005291 0.274821 Ce\n0.750000 0.994709 0.725179 Ce\n0.250000 0.505291 0.225179 Ce\n0.250000 0.205794 0.917596 Zn\n0.250000 0.705794 0.582404 Zn\n0.750000 0.794206 0.082404 Zn\n0.750000 0.294206 0.417596 Zn\n0.250000 0.772875 0.914013 Au\n0.250000 0.272875 0.585987 Au\n0.750000 0.727125 0.414013 Au\n0.750000 0.227125 0.085987 Au\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Zn",
"Au"
],
"chemical_system": "Au-Ce-Zn",
"density": 10.226033774122026,
"density_atomic": 0.045901047054398195,
"volume": 261.43194480462665,
"volume_molar": 13.11983308978344,
"formula_full": "Ce4 Zn4 Au4",
"formula_reduced": "CeZnAu",
"formula_anonymous": "ABC",
"energy": -48.87546582,
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"updated_at": "2021-11-28T01:37:56.528000Z",
"spacegroup": 62
},
{
"id": "mp-866311",
"created_at": "2022-09-04T14:47:11.967649Z",
"structure_string": "Bi3 Br1 O4\n1.0\n3.990576 0.000000 0.000000\n0.000000 3.990576 0.000000\n0.000000 0.000000 9.452693\nBi Br O\n3 1 4\ndirect\n0.000000 0.000000 0.726503 Bi\n0.000000 0.000000 0.273497 Bi\n0.500000 0.500000 0.000000 Bi\n0.500000 0.500000 0.500000 Br\n0.000000 0.500000 0.842078 O\n0.500000 0.000000 0.157922 O\n0.000000 0.500000 0.157922 O\n0.500000 0.000000 0.842078 O\n",
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"Br",
"O"
],
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"density_atomic": 0.05314510397579961,
"volume": 150.5312700797973,
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"formula_full": "Bi3 Br1 O4",
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"formula_anonymous": "AB3C4",
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"updated_at": "2021-11-28T01:37:56.527000Z",
"spacegroup": 123
},
{
"id": "mp-1245950",
"created_at": "2022-09-04T14:47:11.149971Z",
"structure_string": "Mn4 Ir2 N6\n1.0\n5.333860 -0.079859 0.000000\n-2.734919 4.738393 0.000000\n0.000000 0.000000 4.928089\nMn Ir N\n4 2 6\ndirect\n0.375312 0.348074 0.494077 Mn\n0.624688 0.972762 0.494077 Mn\n0.624688 0.651926 0.994077 Mn\n0.375312 0.027238 0.994077 Mn\n0.000000 0.596244 0.494292 Ir\n0.000000 0.403756 0.994292 Ir\n0.313253 0.314461 0.866119 N\n0.686747 0.001208 0.866119 N\n0.686747 0.685539 0.366119 N\n0.313253 0.998792 0.366119 N\n0.000000 0.750948 0.873316 N\n0.000000 0.249052 0.373316 N\n",
"nsites": 12,
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"Ir",
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],
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"density": 9.255470522207803,
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"volume": 123.4758176704869,
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"formula_full": "Mn4 Ir2 N6",
"formula_reduced": "Mn2IrN3",
"formula_anonymous": "AB2C3",
"energy": -106.08518719999998,
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"updated_at": "2021-11-28T01:37:56.527000Z",
"spacegroup": 36
},
{
"id": "mp-1369771",
"created_at": "2022-09-04T14:47:09.076918Z",
"structure_string": "Li4 Co7 O3 F13\n1.0\n6.065172 0.000000 0.000000\n-2.953034 5.329766 0.000000\n-0.273607 -3.368621 9.983270\nLi Co O F\n4 7 3 13\ndirect\n0.901501 0.183403 0.938832 Li\n0.130462 0.350791 0.559000 Li\n0.873262 0.665142 0.440504 Li\n0.116261 0.821111 0.057583 Li\n0.478090 0.740867 0.750156 Co\n0.463273 0.227895 0.771154 Co\n0.480676 0.992384 0.500434 Co\n0.496559 0.487776 0.001294 Co\n0.023387 0.750299 0.747012 Co\n0.994952 0.241799 0.251482 Co\n0.492430 0.747769 0.249140 Co\n0.305700 0.396532 0.867028 O\n0.273921 0.895662 0.858343 O\n0.268600 0.665568 0.626217 O\n0.757703 0.855014 0.864304 F\n0.749201 0.376019 0.873078 F\n0.742476 0.872787 0.370971 F\n0.726213 0.137110 0.633937 F\n0.240441 0.391694 0.363524 F\n0.754191 0.336555 0.383987 F\n0.745753 0.612427 0.639941 F\n0.259318 0.856169 0.375367 F\n0.265555 0.146112 0.627686 F\n0.243158 0.610437 0.127204 F\n0.234728 0.142246 0.122571 F\n0.755861 0.103773 0.133733 F\n0.726324 0.642658 0.115520 F\n",
"nsites": 27,
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"O",
"F"
],
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"density": 3.7833290239760906,
"density_atomic": 0.08366420408733993,
"volume": 322.7186619956818,
"volume_molar": 7.19798966080318,
"formula_full": "Li4 Co7 O3 F13",
"formula_reduced": "Li4Co7O3F13",
"formula_anonymous": "A3B4C7D13",
"energy": -140.57267849,
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"spacegroup": 1
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{
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{
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"structure_string": "Ba6 Br4 O4\n1.0\n8.200696 0.000000 0.000000\n0.000000 7.598811 0.000000\n0.000000 3.307295 7.172353\nBa Br O\n6 4 4\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.875319 0.591224 0.776460 Ba\n0.375319 0.408776 0.723540 Ba\n0.624681 0.591224 0.276460 Ba\n0.124681 0.408776 0.223540 Ba\n0.351383 0.814683 0.927331 Br\n0.148617 0.814683 0.427331 Br\n0.851383 0.185317 0.572669 Br\n0.648617 0.185317 0.072669 Br\n0.609978 0.660177 0.566425 O\n0.109978 0.339823 0.933575 O\n0.890022 0.660177 0.066425 O\n0.390022 0.339823 0.433575 O\n",
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{
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"structure_string": "Li32 Ti3 Cr13 O48\n1.0\n5.047418 0.000000 0.000000\n-0.029977 8.728915 0.000000\n-1.627157 -2.880329 19.233848\nLi Ti Cr O\n32 3 13 48\ndirect\n0.993175 0.169545 0.249963 Li\n0.874090 0.375761 0.374845 Li\n0.753446 0.248801 0.999937 Li\n0.746190 0.920003 0.000063 Li\n0.986214 0.167803 0.750235 Li\n0.758118 0.580617 0.500091 Li\n0.874282 0.373905 0.874962 Li\n0.742979 0.252772 0.500121 Li\n0.746812 0.919643 0.499452 Li\n0.625072 0.125247 0.124948 Li\n0.755602 0.579318 0.000124 Li\n0.508014 0.331703 0.249477 Li\n0.625498 0.126016 0.625021 Li\n0.501965 0.999369 0.249401 Li\n0.491155 0.667638 0.249374 Li\n0.513510 0.332126 0.749683 Li\n0.373541 0.874999 0.375511 Li\n0.498679 0.001778 0.749207 Li\n0.246616 0.751396 0.000373 Li\n0.490668 0.666897 0.748871 Li\n0.243761 0.419881 0.000903 Li\n0.372676 0.875305 0.875738 Li\n0.255074 0.078228 0.499556 Li\n0.249547 0.749129 0.499824 Li\n0.125156 0.624932 0.125021 Li\n0.245409 0.420985 0.500707 Li\n0.008718 0.830121 0.250169 Li\n0.256091 0.079982 0.999729 Li\n0.127457 0.624837 0.624382 Li\n0.995503 0.501308 0.250068 Li\n0.009213 0.833078 0.751071 Li\n0.001421 0.498415 0.750725 Li\n0.374504 0.537621 0.373225 Ti\n0.370978 0.211266 0.873230 Ti\n0.128745 0.288807 0.626775 Ti\n0.870379 0.711604 0.374957 Cr\n0.878942 0.047448 0.376064 Cr\n0.878883 0.703435 0.876184 Cr\n0.870113 0.038258 0.875200 Cr\n0.620501 0.789451 0.124589 Cr\n0.629670 0.460079 0.125011 Cr\n0.620929 0.796693 0.623858 Cr\n0.629892 0.462004 0.624999 Cr\n0.376378 0.202741 0.374827 Cr\n0.378368 0.547454 0.875604 Cr\n0.130349 0.960232 0.125543 Cr\n0.120181 0.289600 0.124924 Cr\n0.121522 0.952777 0.624637 Cr\n0.964774 0.111347 0.068961 O\n0.925355 0.785893 0.069531 O\n0.918164 0.429045 0.067471 O\n0.964674 0.103238 0.568790 O\n0.824650 0.963911 0.180893 O\n0.831942 0.320918 0.182409 O\n0.935671 0.787234 0.568566 O\n0.920996 0.428839 0.567505 O\n0.785317 0.638588 0.181058 O\n0.717659 0.855237 0.319915 O\n0.814598 0.959587 0.681524 O\n0.825056 0.321667 0.683686 O\n0.675304 0.532572 0.316995 O\n0.684501 0.172030 0.317324 O\n0.783235 0.642280 0.679911 O\n0.716799 0.857847 0.820229 O\n0.463123 0.611309 0.068549 O\n0.579717 0.716972 0.431465 O\n0.564966 0.075420 0.432386 O\n0.685109 0.540477 0.818609 O\n0.674823 0.178541 0.816453 O\n0.417936 0.928656 0.067745 O\n0.426566 0.285681 0.069466 O\n0.534986 0.390867 0.431096 O\n0.462849 0.610970 0.568420 O\n0.564692 0.712879 0.931702 O\n0.579203 0.071385 0.932689 O\n0.332395 0.821008 0.182626 O\n0.323356 0.464481 0.180455 O\n0.433471 0.925156 0.567343 O\n0.431313 0.286937 0.568777 O\n0.534694 0.397019 0.931447 O\n0.286689 0.138431 0.181420 O\n0.213083 0.352240 0.318153 O\n0.314219 0.825240 0.682242 O\n0.325617 0.467508 0.681382 O\n0.175088 0.679168 0.317531 O\n0.186766 0.037346 0.318618 O\n0.286622 0.140337 0.681755 O\n0.213286 0.359903 0.818386 O\n0.069262 0.574625 0.432008 O\n0.065257 0.212895 0.431602 O\n0.185857 0.674811 0.817930 O\n0.174347 0.032725 0.818743 O\n0.038192 0.898511 0.431200 O\n0.065990 0.574961 0.932855 O\n0.068462 0.213181 0.931397 O\n0.037380 0.889118 0.931599 O\n",
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}