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{
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"results": [
{
"id": "mp-1226853",
"created_at": "2022-09-04T14:42:28.055820Z",
"structure_string": "Ce5 Bi1 Sb4\n1.0\n18.532067 -2.266761 0.000000\n18.532067 2.266761 0.000000\n18.254807 0.000000 3.916342\nCe Bi Sb\n5 1 4\ndirect\n0.701874 0.701874 0.701874 Ce\n0.500000 0.500000 0.500000 Ce\n0.100370 0.100370 0.100370 Ce\n0.298126 0.298126 0.298126 Ce\n0.899630 0.899630 0.899630 Ce\n0.000000 0.000000 0.000000 Bi\n0.599532 0.599532 0.599532 Sb\n0.199952 0.199952 0.199952 Sb\n0.800048 0.800048 0.800048 Sb\n0.400468 0.400468 0.400468 Sb\n",
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{
"id": "mp-1174667",
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"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.435985 2.615480 0.000000\n-1.435985 2.615480 0.000000\n0.000000 2.242881 34.192218\nLi Mn Co O\n8 2 4 14\ndirect\n0.729572 0.729572 0.922526 Li\n0.134514 0.134514 0.786655 Li\n0.567294 0.567294 0.644828 Li\n0.003773 0.003773 0.498394 Li\n0.428121 0.428121 0.356894 Li\n0.857517 0.857517 0.215423 Li\n0.281878 0.281878 0.073090 Li\n0.423786 0.423786 0.858822 Li\n0.001846 0.001846 0.000814 Mn\n0.284318 0.284318 0.571101 Mn\n0.856495 0.856495 0.714036 Co\n0.714724 0.714724 0.427801 Co\n0.143998 0.143998 0.285806 Co\n0.571234 0.571234 0.143768 Co\n0.368615 0.368615 0.970206 O\n0.786162 0.786162 0.820453 O\n0.213605 0.213605 0.680944 O\n0.667152 0.667152 0.537432 O\n0.091156 0.091156 0.396187 O\n0.521670 0.521670 0.254084 O\n0.908280 0.908280 0.111181 O\n0.071346 0.071346 0.893683 O\n0.501846 0.501846 0.744957 O\n0.904187 0.904187 0.603975 O\n0.338422 0.338422 0.459445 O\n0.766660 0.766660 0.317420 O\n0.236307 0.236307 0.175954 O\n0.625522 0.625522 0.034122 O\n",
"nsites": 28,
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"elements": [
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"Mn",
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.041660216908282,
"density_atomic": 0.10901831245732577,
"volume": 256.83758415321597,
"volume_molar": 5.523971729389329,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
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"energy": -180.20159267,
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"updated_at": "2021-11-28T01:35:46.313000Z",
"spacegroup": 8
},
{
"id": "mp-541112",
"created_at": "2022-09-04T14:42:28.061566Z",
"structure_string": "Zr4 I16\n1.0\n8.650090 0.000000 0.000000\n0.387700 8.712379 0.000000\n2.273289 0.100153 27.498419\nZr I\n4 16\ndirect\n0.875398 0.152181 0.059002 Zr\n0.124602 0.847819 0.940998 Zr\n0.611437 0.862514 0.173434 Zr\n0.388563 0.137486 0.826566 Zr\n0.118710 0.887730 0.045848 I\n0.881290 0.112270 0.954152 I\n0.652086 0.886639 0.068907 I\n0.347914 0.113361 0.931093 I\n0.871082 0.092625 0.162397 I\n0.128918 0.907375 0.837603 I\n0.804778 0.682884 0.224623 I\n0.195222 0.317116 0.775377 I\n0.105412 0.354749 0.062062 I\n0.894588 0.645251 0.937938 I\n0.625172 0.353082 0.056444 I\n0.374828 0.646918 0.943556 I\n0.438206 0.077309 0.227121 I\n0.561794 0.922691 0.772879 I\n0.389008 0.655969 0.161709 I\n0.610992 0.344031 0.838291 I\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Zr",
"I"
],
"chemical_system": "I-Zr",
"density": 1.9193586890886043,
"density_atomic": 0.00965083487365235,
"volume": 2072.3595690774696,
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"formula_full": "Zr4 I16",
"formula_reduced": "ZrI4",
"formula_anonymous": "AB4",
"energy": -82.67156800000001,
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"spacegroup": 2
},
{
"id": "mp-1221425",
"created_at": "2022-09-04T14:42:28.064149Z",
"structure_string": "Mo1 Pt3\n1.0\n9.262844 -1.400123 0.000000\n9.262844 1.400123 0.000000\n9.051208 0.000000 2.415833\nMo Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Mo\n0.253259 0.253259 0.253259 Pt\n0.500000 0.500000 0.500000 Pt\n0.746741 0.746741 0.746741 Pt\n",
"nsites": 4,
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"elements": [
"Mo",
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],
"chemical_system": "Mo-Pt",
"density": 18.05141253927555,
"density_atomic": 0.06383407160736684,
"volume": 62.66246064646103,
"volume_molar": 9.434053959523723,
"formula_full": "Mo1 Pt3",
"formula_reduced": "MoPt3",
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"updated_at": "2021-11-28T01:35:47.694000Z",
"spacegroup": 166
},
{
"id": "mp-760280",
"created_at": "2022-09-04T14:42:28.071163Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.281488 0.000000 0.000000\n0.156337 9.108843 0.000000\n0.146856 0.106484 10.111298\nLi Fe B O\n4 8 8 24\ndirect\n0.183371 0.162172 0.158616 Li\n0.333309 0.324775 0.886241 Li\n0.684703 0.667598 0.151000 Li\n0.823937 0.835510 0.410758 Li\n0.170157 0.833332 0.637295 Fe\n0.180147 0.496293 0.130431 Fe\n0.316065 0.997314 0.878657 Fe\n0.325321 0.657946 0.378756 Fe\n0.671357 0.338942 0.628538 Fe\n0.688282 0.997747 0.120472 Fe\n0.827734 0.164899 0.380937 Fe\n0.827940 0.504254 0.878755 Fe\n0.165328 0.499695 0.635187 B\n0.176758 0.831113 0.134522 B\n0.335825 0.990618 0.372777 B\n0.325613 0.659412 0.874347 B\n0.663954 0.999383 0.625956 B\n0.669841 0.331663 0.120867 B\n0.833186 0.505348 0.381849 B\n0.831168 0.173417 0.880869 B\n0.085501 0.506272 0.339744 O\n0.088696 0.175598 0.886241 O\n0.197117 0.783183 0.828698 O\n0.222374 0.858667 0.424779 O\n0.185916 0.109234 0.349550 O\n0.184460 0.536961 0.915622 O\n0.323343 0.383392 0.655490 O\n0.301342 0.955725 0.091695 O\n0.250824 0.630123 0.576363 O\n0.322001 0.706174 0.177297 O\n0.410783 0.325200 0.106318 O\n0.413246 0.984231 0.666143 O\n0.593164 0.985947 0.344645 O\n0.582951 0.654053 0.882318 O\n0.697623 0.306080 0.839355 O\n0.730093 0.380547 0.436561 O\n0.688699 0.632552 0.363373 O\n0.684779 0.056894 0.917033 O\n0.796280 0.462936 0.084265 O\n0.821378 0.878676 0.609807 O\n0.752423 0.138105 0.593025 O\n0.808989 0.212448 0.166879 O\n0.918723 0.822372 0.138844 O\n0.911191 0.496472 0.677613 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2259184091579525,
"density_atomic": 0.09045368251361399,
"volume": 486.43680143567013,
"volume_molar": 6.657706566113126,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -347.2586669,
"energy_per_atom": -7.892242429545454,
"energy_above_hull": null,
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"spacegroup": 1
},
{
"id": "mp-4525",
"created_at": "2022-09-04T14:42:28.073208Z",
"structure_string": "Sr2 Ru2 O6\n1.0\n-2.788528 2.788528 4.043606\n2.788528 -2.788528 4.043606\n2.788528 2.788528 -4.043606\nSr Ru O\n2 2 6\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.000000 Ru\n0.299246 0.799246 0.098492 O\n0.799246 0.700754 0.500000 O\n0.200754 0.299246 0.500000 O\n0.700754 0.200754 0.901508 O\n0.250000 0.250000 0.000000 O\n0.750000 0.750000 0.000000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sr",
"Ru",
"O"
],
"chemical_system": "O-Ru-Sr",
"density": 6.249954520194668,
"density_atomic": 0.07950989081250666,
"volume": 125.77051606800887,
"volume_molar": 7.574077512193911,
"formula_full": "Sr2 Ru2 O6",
"formula_reduced": "SrRuO3",
"formula_anonymous": "ABC3",
"energy": -73.42385074,
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"updated_at": "2021-11-28T01:35:51.624000Z",
"spacegroup": 140
},
{
"id": "mp-1096394",
"created_at": "2022-09-04T14:42:28.083853Z",
"structure_string": "Li1 Mg1 Pt2\n1.0\n-4.860699 5.497930 7.693934\n4.860699 -5.497930 7.693934\n4.860699 5.497930 -7.693934\nLi Mg Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Mg\n0.000000 0.252626 0.252626 Pt\n0.000000 0.747374 0.747374 Pt\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.8508473975528936,
"density_atomic": 0.004863552511415305,
"volume": 822.4440860074092,
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"formula_full": "Li1 Mg1 Pt2",
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"updated_at": "2021-11-28T01:35:49.960000Z",
"spacegroup": 71
},
{
"id": "mp-1175811",
"created_at": "2022-09-04T14:42:28.084858Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.015539 0.000000 0.000000\n-0.106006 5.000435 0.000000\n-1.074981 -1.664194 19.341703\nLi Mn Co O\n9 2 5 16\ndirect\n0.817357 0.438495 0.127410 Li\n0.434447 0.319318 0.379604 Li\n0.057469 0.189254 0.620100 Li\n0.682772 0.061851 0.872578 Li\n0.317228 0.938149 0.127422 Li\n0.942531 0.810746 0.379900 Li\n0.565553 0.680682 0.620396 Li\n0.182643 0.561505 0.872590 Li\n0.000000 0.500000 0.500000 Li\n0.749932 0.749927 0.999993 Mn\n0.250068 0.250073 0.000007 Mn\n0.375623 0.626240 0.251765 Co\n0.624377 0.373760 0.748235 Co\n0.875647 0.125677 0.251448 Co\n0.500000 0.000000 0.500000 Co\n0.124353 0.874323 0.748552 Co\n0.321849 0.585844 0.058767 O\n0.896666 0.459998 0.309786 O\n0.530218 0.303591 0.555660 O\n0.145870 0.209178 0.806779 O\n0.821864 0.085982 0.058920 O\n0.395156 0.962288 0.308055 O\n0.017100 0.862540 0.553377 O\n0.645836 0.707964 0.806589 O\n0.354164 0.292036 0.193411 O\n0.982900 0.137460 0.446623 O\n0.604844 0.037712 0.691945 O\n0.178136 0.914018 0.941080 O\n0.854130 0.790822 0.193221 O\n0.469782 0.696409 0.444340 O\n0.103334 0.540002 0.690214 O\n0.678151 0.414156 0.941233 O\n",
"nsites": 32,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.116430891142477,
"density_atomic": 0.10971917469667217,
"volume": 291.65367027656447,
"volume_molar": 5.488685798675311,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.46988157,
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"updated_at": "2021-11-28T01:35:49.787000Z",
"spacegroup": 2
},
{
"id": "mp-973353",
"created_at": "2022-09-04T14:42:28.088322Z",
"structure_string": "Sb1 Pt3\n1.0\n0.000000 3.257638 3.257638\n3.257638 0.000000 3.257638\n3.257638 3.257638 0.000000\nSb Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 4,
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"elements": [
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"density": 16.97998959664206,
"density_atomic": 0.05785241975505455,
"volume": 69.14144675254524,
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"formula_full": "Sb1 Pt3",
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"formula_anonymous": "AB3",
"energy": -22.94194587,
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"updated_at": "2021-11-28T01:35:50.481000Z",
"spacegroup": 225
},
{
"id": "mp-1234118",
"created_at": "2022-09-04T14:42:28.090582Z",
"structure_string": "Tb4 Mg1 P4 O16\n1.0\n0.226475 0.262586 6.586084\n7.639402 -0.225592 -1.375276\n-0.138558 6.645610 0.281599\nTb Mg P O\n4 1 4 16\ndirect\n0.495310 0.319875 0.689209 Tb\n0.845534 0.666727 0.858717 Tb\n0.608635 0.888457 0.372826 Tb\n0.089492 0.307982 0.130605 Tb\n0.203416 0.987093 0.626057 Mg\n0.927691 0.223867 0.634087 P\n0.381241 0.699181 0.852005 P\n0.055414 0.744612 0.334678 P\n0.606783 0.297132 0.168923 P\n0.073133 0.196070 0.443809 O\n0.538739 0.751603 0.016267 O\n0.942407 0.790463 0.545831 O\n0.424924 0.239068 0.032941 O\n0.048686 0.173394 0.811106 O\n0.518692 0.708545 0.648318 O\n0.907848 0.794230 0.182058 O\n0.523542 0.385956 0.362878 O\n0.723016 0.098470 0.626773 O\n0.270690 0.508040 0.874904 O\n0.263039 0.866958 0.336552 O\n0.778677 0.423410 0.053580 O\n0.863917 0.408152 0.660360 O\n0.206439 0.812805 0.850825 O\n0.094120 0.556564 0.303596 O\n0.723197 0.141343 0.203463 O\n",
"nsites": 25,
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"formula_full": "Tb4 Mg1 P4 O16",
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},
{
"id": "mp-1192395",
"created_at": "2022-09-04T14:42:28.097195Z",
"structure_string": "Hg6 Bi4 Te4 Cl16\n1.0\n3.930797 9.016237 0.000000\n-3.930797 9.016237 0.000000\n0.000000 3.397203 13.311488\nHg Bi Te Cl\n6 4 4 16\ndirect\n0.500000 0.000000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.261122 0.232565 0.743827 Hg\n0.767435 0.738878 0.756173 Hg\n0.738878 0.767435 0.256173 Hg\n0.232565 0.261122 0.243827 Hg\n0.189180 0.726537 0.938783 Bi\n0.273463 0.810820 0.561217 Bi\n0.810820 0.273463 0.061217 Bi\n0.726537 0.189180 0.438783 Bi\n0.585491 0.082159 0.806433 Te\n0.917841 0.414509 0.693567 Te\n0.414509 0.917841 0.193567 Te\n0.082159 0.585491 0.306433 Te\n0.418091 0.378349 0.034792 Cl\n0.621651 0.581909 0.465208 Cl\n0.581909 0.621651 0.965208 Cl\n0.378349 0.418091 0.534792 Cl\n0.167773 0.628667 0.778100 Cl\n0.371333 0.832227 0.721900 Cl\n0.832227 0.371333 0.221900 Cl\n0.628667 0.167773 0.278100 Cl\n0.933276 0.719675 0.024047 Cl\n0.280325 0.066724 0.475953 Cl\n0.066724 0.280325 0.975953 Cl\n0.719675 0.933276 0.524047 Cl\n0.105683 0.892865 0.111027 Cl\n0.107135 0.894317 0.388973 Cl\n0.894317 0.107135 0.888973 Cl\n0.892865 0.105683 0.611027 Cl\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Hg",
"Bi",
"Te",
"Cl"
],
"chemical_system": "Bi-Cl-Hg-Te",
"density": 5.485783129319128,
"density_atomic": 0.03179499193259967,
"volume": 943.5448218887815,
"volume_molar": 18.940532435944572,
"formula_full": "Hg6 Bi4 Te4 Cl16",
"formula_reduced": "Hg3Bi2(TeCl4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -92.78889752,
"energy_per_atom": -3.0929632506666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.27689752,
"band_gap": 3.0056000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007714,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.069000Z",
"spacegroup": 15
},
{
"id": "mp-1404389",
"created_at": "2022-09-04T14:42:28.102390Z",
"structure_string": "Na1 Cu3 O4\n1.0\n2.727965 5.417946 0.000000\n-2.727965 5.417946 0.000000\n0.000000 0.004218 3.512144\nNa Cu O\n1 3 4\ndirect\n0.993226 0.993226 0.504683 Na\n0.238828 0.238828 0.001217 Cu\n0.754985 0.754985 0.008696 Cu\n0.497433 0.497433 0.991143 Cu\n0.870028 0.384762 0.008347 O\n0.384762 0.870028 0.008347 O\n0.608364 0.124678 0.997405 O\n0.124678 0.608364 0.997405 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"Cu",
"O"
],
"chemical_system": "Cu-Na-O",
"density": 4.440506099527579,
"density_atomic": 0.07705737513999251,
"volume": 103.81874525918062,
"volume_molar": 7.815138718467105,
"formula_full": "Na1 Cu3 O4",
"formula_reduced": "NaCu3O4",
"formula_anonymous": "AB3C4",
"energy": -42.08778668,
"energy_per_atom": -5.260973335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.33978668,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.25e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.095000Z",
"spacegroup": 35
}
]
}