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{
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"results": [
{
"id": "mp-1246814",
"created_at": "2022-09-04T14:45:13.744648Z",
"structure_string": "Mg2 Mn2 In2 S8\n1.0\n6.579630 0.004515 3.795417\n2.225469 6.089435 3.746709\n0.064250 -0.013904 7.479551\nMg Mn In S\n2 2 2 8\ndirect\n0.877357 0.873088 0.872041 Mg\n0.122653 0.126960 0.127920 Mg\n0.500032 0.499977 0.999939 Mn\n0.499901 0.999974 0.500172 Mn\n0.499932 0.499982 0.500047 In\n0.000045 0.499960 0.500042 In\n0.723405 0.748690 0.748604 S\n0.269205 0.239434 0.722487 S\n0.268965 0.722512 0.239253 S\n0.720954 0.251616 0.251049 S\n0.731082 0.277517 0.760620 S\n0.279039 0.748397 0.748930 S\n0.276654 0.251312 0.251353 S\n0.730779 0.760574 0.277544 S\n",
"nsites": 14,
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],
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"density": 3.587987020918725,
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"volume": 298.34371422714264,
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"formula_full": "Mg2 Mn2 In2 S8",
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"spacegroup": 74
},
{
"id": "mp-1209698",
"created_at": "2022-09-04T14:45:13.747636Z",
"structure_string": "Pr2 N2 Cl8 O8\n1.0\n7.317477 0.000000 0.000000\n0.000000 7.392791 0.000000\n0.000000 0.000000 8.962015\nPr N Cl O\n2 2 8 8\ndirect\n0.000000 0.670266 0.500000 Pr\n0.500000 0.329734 0.000000 Pr\n0.000000 0.176921 0.000000 N\n0.500000 0.823079 0.500000 N\n0.272251 0.526101 0.169341 Cl\n0.727749 0.526101 0.830659 Cl\n0.227749 0.473899 0.669341 Cl\n0.772251 0.473899 0.330659 Cl\n0.134203 0.091905 0.320246 Cl\n0.865797 0.091905 0.679754 Cl\n0.365797 0.908095 0.820246 Cl\n0.634203 0.908095 0.179754 Cl\n0.519683 0.094561 0.176522 O\n0.480317 0.094561 0.823478 O\n0.980317 0.905439 0.676522 O\n0.019683 0.905439 0.323478 O\n0.361912 0.753057 0.451248 O\n0.638088 0.753057 0.548752 O\n0.138088 0.246943 0.951248 O\n0.861912 0.246943 0.048752 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-Pr",
"density": 2.4710333680668115,
"density_atomic": 0.041252904805177903,
"volume": 484.8143444553189,
"volume_molar": 14.598101123885279,
"formula_full": "Pr2 N2 Cl8 O8",
"formula_reduced": "PrN(ClO)4",
"formula_anonymous": "ABC4D4",
"energy": -100.22292809,
"energy_per_atom": -5.0111464045,
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"energy_uncorrected": -94.72692809,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.604000Z",
"spacegroup": 18
},
{
"id": "mp-1209653",
"created_at": "2022-09-04T14:45:13.753050Z",
"structure_string": "Pr6 Ti2 Sb10\n1.0\n4.735764 -8.202584 0.000000\n4.735764 8.202584 0.000000\n0.000000 0.000000 6.309067\nPr Ti Sb\n6 2 10\ndirect\n0.617489 0.000000 0.250000 Pr\n0.382511 0.000000 0.750000 Pr\n0.000000 0.617489 0.250000 Pr\n0.000000 0.382511 0.750000 Pr\n0.382511 0.382511 0.250000 Pr\n0.617489 0.617489 0.750000 Pr\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.253334 0.000000 0.250000 Sb\n0.746666 0.000000 0.750000 Sb\n0.000000 0.253334 0.250000 Sb\n0.000000 0.746666 0.750000 Sb\n0.746666 0.746666 0.250000 Sb\n0.253334 0.253334 0.750000 Sb\n0.333333 0.666667 0.000000 Sb\n0.666667 0.333333 0.000000 Sb\n0.666667 0.333333 0.500000 Sb\n0.333333 0.666667 0.500000 Sb\n",
"nsites": 18,
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"elements": [
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"Ti",
"Sb"
],
"chemical_system": "Pr-Sb-Ti",
"density": 7.3134380967067605,
"density_atomic": 0.036722871382878164,
"volume": 490.1577497121426,
"volume_molar": 16.39888312984096,
"formula_full": "Pr6 Ti2 Sb10",
"formula_reduced": "Pr3TiSb5",
"formula_anonymous": "AB3C5",
"energy": -104.09623638,
"energy_per_atom": -5.783124243333333,
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"band_gap": 0.2179999999999999,
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"updated_at": "2021-11-28T01:36:53.304000Z",
"spacegroup": 193
},
{
"id": "mp-1264966",
"created_at": "2022-09-04T14:45:13.757392Z",
"structure_string": "Al4 Fe4 O12\n1.0\n4.974703 -0.017012 -0.014670\n-0.017132 4.999348 0.058308\n-0.023861 0.093274 7.944818\nAl Fe O\n4 4 12\ndirect\n0.980913 0.993584 0.744731 Al\n0.487463 0.510298 0.241007 Al\n0.512827 0.490262 0.757907 Al\n0.018777 0.006938 0.254193 Al\n0.999968 0.500638 0.499649 Fe\n0.499592 0.000407 0.499692 Fe\n0.500037 0.999625 -0.000093 Fe\n-0.000112 0.499628 0.999685 Fe\n0.663023 0.339077 0.413347 O\n0.154954 0.167902 0.572995 O\n0.840986 0.829105 0.093050 O\n0.344683 0.665435 0.923125 O\n0.336200 0.662841 0.587081 O\n0.846245 0.834869 0.427674 O\n0.157865 0.166973 0.908234 O\n0.656717 0.331631 0.077756 O\n0.150546 0.353765 0.239626 O\n0.641097 0.141329 0.746418 O\n0.358722 0.859156 0.253480 O\n0.849498 0.646537 0.760441 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-O",
"density": 4.39848170545124,
"density_atomic": 0.10123573053967491,
"volume": 197.55870672718538,
"volume_molar": 5.948631701373346,
"formula_full": "Al4 Fe4 O12",
"formula_reduced": "AlFeO3",
"formula_anonymous": "ABC3",
"energy": -154.85339199,
"energy_per_atom": -7.7426695995,
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"updated_at": "2021-11-28T01:36:53.793000Z",
"spacegroup": 2
},
{
"id": "mp-1190208",
"created_at": "2022-09-04T14:45:13.817400Z",
"structure_string": "Y2 Cu1 Te2 S2 O14\n1.0\n5.017041 0.004238 1.439338\n-0.389010 7.074974 3.688804\n-0.033314 0.038136 8.247013\nY Cu Te S O\n2 1 2 2 14\ndirect\n0.926307 0.748769 0.981966 Y\n0.073693 0.251231 0.018034 Y\n0.000000 0.000000 0.500000 Cu\n0.488242 0.728428 0.655487 Te\n0.511758 0.271572 0.344513 Te\n0.251777 0.748070 0.249757 S\n0.748223 0.251930 0.750243 S\n0.137481 0.588456 0.240435 O\n0.862519 0.411544 0.759565 O\n0.141259 0.747459 0.433971 O\n0.858741 0.252541 0.566029 O\n0.546207 0.737624 0.212795 O\n0.453793 0.262376 0.787205 O\n0.175210 0.922366 0.092318 O\n0.824790 0.077634 0.907682 O\n0.250318 0.561126 0.890841 O\n0.749682 0.438874 0.109159 O\n0.728489 0.813219 0.744295 O\n0.271511 0.186781 0.255705 O\n0.248947 0.927031 0.658492 O\n0.751053 0.072969 0.341508 O\n",
"nsites": 21,
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"elements": [
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"S",
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],
"chemical_system": "Cu-O-S-Te-Y",
"density": 4.456855344770982,
"density_atomic": 0.07183011137050939,
"volume": 292.3565006279772,
"volume_molar": 8.383866661346225,
"formula_full": "Y2 Cu1 Te2 S2 O14",
"formula_reduced": "Y2CuTe2(SO7)2",
"formula_anonymous": "AB2C2D2E14",
"energy": -148.62985874,
"energy_per_atom": -7.077612320952381,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:53.185000Z",
"spacegroup": 2
},
{
"id": "mp-1234188",
"created_at": "2022-09-04T14:45:13.729208Z",
"structure_string": "Rb2 Mg1 Cu4 H5 S4 O20\n1.0\n9.319915 -0.239640 5.993528\n4.114413 5.022501 0.404785\n-1.681585 0.296859 8.386018\nRb Mg Cu H S O\n2 1 4 5 4 20\ndirect\n0.997570 0.504065 0.486852 Rb\n0.522071 0.361292 0.505040 Rb\n0.382817 0.947223 0.558157 Mg\n0.240009 0.998317 0.002033 Cu\n0.245925 0.492656 0.006581 Cu\n0.783062 0.979877 0.967446 Cu\n0.763065 0.490889 0.023589 Cu\n0.053938 0.439551 0.972961 H\n0.306190 0.702088 0.177083 H\n0.537488 0.458841 0.979386 H\n0.709783 0.326020 0.804372 H\n0.825799 0.730724 0.163045 H\n0.432703 0.079046 0.257513 S\n0.090639 0.940816 0.735000 S\n0.927382 0.067678 0.272257 S\n0.563174 0.904063 0.721187 S\n0.037001 0.148516 0.224234 O\n0.027356 0.776160 0.218033 O\n0.330614 0.136200 0.170730 O\n0.324818 0.231299 0.452772 O\n0.173267 0.315449 0.935522 O\n0.348017 0.648217 0.049378 O\n0.230859 0.862671 0.557987 O\n0.542672 0.149857 0.184017 O\n0.163998 0.825044 0.851359 O\n0.479711 0.179560 0.809412 O\n0.524201 0.798477 0.258714 O\n0.821623 0.172899 0.182384 O\n0.439903 0.842280 0.762185 O\n0.828110 0.167660 0.464666 O\n0.664176 0.342327 0.930223 O\n0.853760 0.670518 0.040225 O\n0.621009 0.861870 0.526661 O\n0.688813 0.731896 0.770110 O\n0.982197 0.228745 0.796751 O\n0.999081 0.846581 0.717288 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
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"Mg",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-Rb-S",
"density": 3.27436368599096,
"density_atomic": 0.07863772819293997,
"volume": 457.7955242002025,
"volume_molar": 7.658080794532239,
"formula_full": "Rb2 Mg1 Cu4 H5 S4 O20",
"formula_reduced": "Rb2MgCu4H5(SO5)4",
"formula_anonymous": "AB2C4D4E5F20",
"energy": -211.31819546,
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"spacegroup": 1
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{
"id": "mp-1225416",
"created_at": "2022-09-04T14:45:13.731877Z",
"structure_string": "Eu1 Zn2 Ga2\n1.0\n4.345067 0.000000 0.000000\n0.000000 4.345067 0.000000\n2.172534 2.172534 5.372421\nEu Zn Ga\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.385001 0.385001 0.229998 Zn\n0.614999 0.614999 0.770002 Zn\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n",
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"formula_full": "Eu1 Zn2 Ga2",
"formula_reduced": "Eu(ZnGa)2",
"formula_anonymous": "AB2C2",
"energy": -20.785484409999995,
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{
"id": "mp-22271",
"created_at": "2022-09-04T14:45:13.737773Z",
"structure_string": "Cu4 As8 O16\n1.0\n8.889183 0.000000 0.000000\n0.000000 8.889183 0.000000\n0.000000 0.000000 5.640858\nCu As O\n4 8 16\ndirect\n0.500000 0.000000 0.250000 Cu\n0.000000 0.500000 0.750000 Cu\n0.500000 0.000000 0.750000 Cu\n0.000000 0.500000 0.250000 Cu\n0.842606 0.792401 0.000000 As\n0.792401 0.157394 0.500000 As\n0.207599 0.842606 0.500000 As\n0.157394 0.207599 0.000000 As\n0.342606 0.707599 0.000000 As\n0.657394 0.292401 0.000000 As\n0.707599 0.657394 0.500000 As\n0.292401 0.342606 0.500000 As\n0.407600 0.878397 0.500000 O\n0.592400 0.121603 0.500000 O\n0.121603 0.407600 0.000000 O\n0.878397 0.592400 0.000000 O\n0.378397 0.907600 0.000000 O\n0.907600 0.621603 0.500000 O\n0.092400 0.378397 0.500000 O\n0.621603 0.092400 0.000000 O\n0.207516 0.707516 0.750000 O\n0.707516 0.792484 0.250000 O\n0.292484 0.207516 0.250000 O\n0.792484 0.292484 0.750000 O\n0.207516 0.707516 0.250000 O\n0.707516 0.792484 0.750000 O\n0.292484 0.207516 0.750000 O\n0.792484 0.292484 0.250000 O\n",
"nsites": 28,
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"density": 4.133576866580498,
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"volume": 445.7269167370794,
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"formula_full": "Cu4 As8 O16",
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"energy": -172.27387260999998,
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"spacegroup": 135
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{
"id": "mp-861978",
"created_at": "2022-09-04T14:45:13.752915Z",
"structure_string": "Hf2 Re1 Ir1\n1.0\n0.000000 3.272129 3.272129\n3.272129 0.000000 3.272129\n3.272129 3.272129 0.000000\nHf Re Ir\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Hf\n0.250000 0.250000 0.250000 Hf\n0.000000 0.000000 0.000000 Re\n0.500000 0.500000 0.500000 Ir\n",
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],
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"density": 17.428252318279327,
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"volume": 70.0682460543164,
"volume_molar": 10.5490210136352,
"formula_full": "Hf2 Re1 Ir1",
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"spacegroup": 225
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{
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}