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{
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"results": [
{
"id": "mp-1042473",
"created_at": "2022-09-04T14:39:27.653439Z",
"structure_string": "Ba2 Y2 Mn2 Cu2 O10\n1.0\n-3.891134 3.908084 0.000920\n-3.891151 -3.908099 0.000907\n-3.892982 0.000007 7.829669\nBa Y Mn Cu O\n2 2 2 2 10\ndirect\n0.005127 0.005147 0.989678 Ba\n0.505144 0.505130 0.989681 Ba\n0.270360 0.270365 0.459357 Y\n0.770364 0.770351 0.459357 Y\n0.150405 0.650421 0.698983 Mn\n0.649966 0.149972 0.699815 Mn\n0.379572 0.879583 0.240730 Cu\n0.876704 0.376699 0.246546 Cu\n0.024707 0.524709 0.951118 O\n0.523822 0.023819 0.952967 O\n0.427915 0.927915 0.643337 O\n0.928720 0.428716 0.643385 O\n0.929799 0.928380 0.641602 O\n0.428380 0.429802 0.641602 O\n0.108919 0.608915 0.279994 O\n0.610971 0.110965 0.280016 O\n0.109580 0.111624 0.278834 O\n0.611627 0.609579 0.278834 O\n",
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{
"id": "mp-1041631",
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"structure_string": "Mg4 Cu8 O16\n1.0\n3.094756 0.000000 0.000000\n0.000000 9.158902 0.000000\n0.000000 0.000000 9.949710\nMg Cu O\n4 8 16\ndirect\n0.862305 0.250000 0.846956 Mg\n0.862305 0.750000 0.653044 Mg\n0.137695 0.250000 0.346956 Mg\n0.137695 0.750000 0.153044 Mg\n0.342591 0.069975 0.614581 Cu\n0.342591 0.569975 0.885419 Cu\n0.657409 0.569975 0.385419 Cu\n0.342591 0.930025 0.885419 Cu\n0.657409 0.930025 0.385419 Cu\n0.342591 0.430025 0.614581 Cu\n0.657409 0.430025 0.114581 Cu\n0.657409 0.069975 0.114581 Cu\n0.628708 0.382556 0.455072 O\n0.371292 0.617444 0.544928 O\n0.994568 0.500000 0.750000 O\n0.371292 0.382556 0.955072 O\n0.371292 0.117444 0.955072 O\n0.355788 0.750000 0.798629 O\n0.628708 0.617444 0.044928 O\n0.644212 0.750000 0.298629 O\n0.994568 0.000000 0.750000 O\n0.005432 0.500000 0.250000 O\n0.628708 0.117444 0.455072 O\n0.644212 0.250000 0.201371 O\n0.355788 0.250000 0.701371 O\n0.005432 0.000000 0.250000 O\n0.628708 0.882556 0.044928 O\n0.371292 0.882556 0.544928 O\n",
"nsites": 28,
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Cu-Mg-O",
"density": 5.072985857284629,
"density_atomic": 0.09928366097214308,
"volume": 282.02022090881815,
"volume_molar": 6.0655909552828495,
"formula_full": "Mg4 Cu8 O16",
"formula_reduced": "Mg(CuO2)2",
"formula_anonymous": "AB2C4",
"energy": -160.32521082,
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"total_magnetization": 8.63e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.681000Z",
"spacegroup": 57
},
{
"id": "mp-1094178",
"created_at": "2022-09-04T14:39:27.649749Z",
"structure_string": "La5 Mg1\n1.0\n1.897778 6.524662 0.000000\n-1.897778 6.524662 0.000000\n0.000000 2.668893 8.474449\nLa Mg\n5 1\ndirect\n0.005295 0.005295 0.036866 La\n0.314391 0.314391 0.332677 La\n0.951263 0.951263 0.573651 La\n0.662829 0.662829 0.683997 La\n0.285270 0.285270 0.934299 La\n0.614285 0.614285 0.271844 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"La",
"Mg"
],
"chemical_system": "La-Mg",
"density": 5.687636317174658,
"density_atomic": 0.02858948669092352,
"volume": 209.86735665683906,
"volume_molar": 21.064179378610135,
"formula_full": "La5 Mg1",
"formula_reduced": "La5Mg",
"formula_anonymous": "AB5",
"energy": -26.23067135,
"energy_per_atom": -4.371778558333333,
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"energy_uncorrected": -26.23067135,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:38.557000Z",
"spacegroup": 8
},
{
"id": "mp-685320",
"created_at": "2022-09-04T14:39:27.641912Z",
"structure_string": "Li20 B54 O1\n1.0\n8.196336 0.000000 0.000000\n4.094816 7.117155 0.000000\n0.041712 0.012340 12.515723\nLi B O\n20 54 1\ndirect\n0.077958 0.858464 0.839045 Li\n0.943250 0.955602 0.477241 Li\n0.878501 0.804558 0.321950 Li\n0.927007 0.024114 0.181333 Li\n0.667897 0.664250 0.997384 Li\n0.644875 0.709983 0.675845 Li\n0.640001 0.675059 0.331539 Li\n0.164674 0.669393 0.020624 Li\n0.221315 0.726780 0.324460 Li\n0.813062 0.374702 0.669732 Li\n0.878733 0.300464 0.334641 Li\n0.335690 0.324010 0.987769 Li\n0.315329 0.338385 0.329513 Li\n0.151291 0.152633 0.002484 Li\n0.234606 0.532542 0.665309 Li\n0.212849 0.194134 0.666457 Li\n0.218532 0.042014 0.330101 Li\n0.689381 0.156633 0.991078 Li\n0.677724 0.155490 0.333132 Li\n0.589565 0.196459 0.668664 Li\n0.495931 0.005376 0.736440 B\n0.508105 0.999644 0.400505 B\n0.501193 0.995877 0.068394 B\n0.445736 0.882216 0.834772 B\n0.457819 0.875168 0.497652 B\n0.458955 0.868663 0.168802 B\n0.444951 0.677095 0.835589 B\n0.456848 0.669724 0.496442 B\n0.459837 0.661035 0.169265 B\n0.668232 0.881630 0.834924 B\n0.676231 0.877019 0.500350 B\n0.678673 0.868800 0.164269 B\n0.510851 0.489053 0.401222 B\n0.875472 0.677267 0.835956 B\n0.880935 0.671721 0.499299 B\n0.883551 0.662078 0.164655 B\n0.666050 0.460106 0.836508 B\n0.678135 0.442750 0.164690 B\n0.674962 0.451388 0.499773 B\n0.872188 0.460097 0.836852 B\n0.879218 0.452951 0.500447 B\n0.883319 0.443226 0.165173 B\n0.002487 0.498099 0.933527 B\n0.999624 0.500636 0.597841 B\n0.999010 0.493573 0.265554 B\n0.996136 0.503269 0.735949 B\n0.010332 0.490260 0.069556 B\n0.998372 0.497992 0.401181 B\n0.129424 0.537916 0.171924 B\n0.119171 0.551665 0.834114 B\n0.125032 0.547983 0.497070 B\n0.327629 0.551321 0.834141 B\n0.334532 0.546116 0.497641 B\n0.338412 0.534647 0.170931 B\n0.118465 0.332021 0.834511 B\n0.126465 0.328737 0.497243 B\n0.128573 0.319964 0.169741 B\n0.500677 0.504165 0.735802 B\n0.501078 0.494149 0.069412 B\n0.497556 0.499987 0.933329 B\n0.512904 0.483976 0.265474 B\n0.502714 0.502658 0.597594 B\n0.324373 0.125312 0.835348 B\n0.333731 0.122173 0.496726 B\n0.336387 0.115114 0.168806 B\n0.545796 0.333030 0.834393 B\n0.558933 0.318138 0.164990 B\n0.554642 0.326476 0.500953 B\n0.544935 0.126033 0.835119 B\n0.558475 0.112725 0.164467 B\n0.555283 0.120198 0.499759 B\n0.499569 0.001658 0.597394 B\n0.496023 0.002769 0.933048 B\n0.510844 0.994519 0.265059 B\n0.978983 0.996668 0.331122 O\n",
"nsites": 75,
"nelements": 3,
"elements": [
"Li",
"B",
"O"
],
"chemical_system": "B-Li-O",
"density": 1.67990282133683,
"density_atomic": 0.102725707962118,
"volume": 730.0996166184383,
"volume_molar": 5.86235021346436,
"formula_full": "Li20 B54 O1",
"formula_reduced": "Li20B54O",
"formula_anonymous": "AB20C54",
"energy": -423.97776935,
"energy_per_atom": -5.653036924666667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:35.643000Z",
"spacegroup": 1
},
{
"id": "mp-680754",
"created_at": "2022-09-04T14:39:27.641696Z",
"structure_string": "Ca10 Cu2 Pb6\n1.0\n4.812835 -8.336075 0.000000\n4.812835 8.336075 0.000000\n0.000000 0.000000 6.774716\nCa Cu Pb\n10 2 6\ndirect\n0.745429 0.745429 0.250000 Ca\n0.333333 0.666667 0.500000 Ca\n0.254571 0.254571 0.750000 Ca\n0.254571 0.000000 0.250000 Ca\n0.666667 0.333333 0.000000 Ca\n0.745429 0.000000 0.750000 Ca\n0.000000 0.254571 0.250000 Ca\n0.666667 0.333333 0.500000 Ca\n0.000000 0.745429 0.750000 Ca\n0.333333 0.666667 0.000000 Ca\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.596434 0.000000 0.250000 Pb\n0.596434 0.596434 0.750000 Pb\n0.000000 0.596434 0.250000 Pb\n0.403566 0.403566 0.250000 Pb\n0.000000 0.403566 0.750000 Pb\n0.403566 0.000000 0.750000 Pb\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ca-Cu-Pb",
"density": 5.410054480937552,
"density_atomic": 0.03311226043126456,
"volume": 543.6052919843678,
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"formula_full": "Ca10 Cu2 Pb6",
"formula_reduced": "Ca5CuPb3",
"formula_anonymous": "AB3C5",
"energy": -58.38242601,
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"updated_at": "2021-11-28T01:34:25.869000Z",
"spacegroup": 193
},
{
"id": "mp-1199651",
"created_at": "2022-09-04T14:39:27.640473Z",
"structure_string": "Fe24 Pb2 O38\n1.0\n3.011091 -5.210146 0.000000\n3.011091 5.210146 0.000000\n0.000000 0.000000 23.300126\nFe Pb O\n24 2 38\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000442 0.999558 0.750000 Fe\n0.999558 0.000442 0.250000 Fe\n0.666660 0.333340 0.972105 Fe\n0.333340 0.666660 0.027895 Fe\n0.333340 0.666660 0.472105 Fe\n0.666660 0.333340 0.527895 Fe\n0.666703 0.333297 0.809123 Fe\n0.333297 0.666703 0.190877 Fe\n0.333297 0.666703 0.309123 Fe\n0.666703 0.333297 0.690877 Fe\n0.335687 0.167606 0.109664 Fe\n0.832229 0.167771 0.109703 Fe\n0.832394 0.664313 0.109664 Fe\n0.664313 0.832394 0.890336 Fe\n0.167771 0.832229 0.890297 Fe\n0.167606 0.335687 0.890336 Fe\n0.664313 0.832394 0.609664 Fe\n0.167771 0.832229 0.609703 Fe\n0.167606 0.335687 0.609664 Fe\n0.335687 0.167606 0.390336 Fe\n0.832229 0.167771 0.390297 Fe\n0.832394 0.664313 0.390336 Fe\n0.663178 0.336822 0.250000 Pb\n0.336822 0.663178 0.750000 Pb\n0.999937 0.000063 0.847101 O\n0.000063 0.999937 0.152899 O\n0.000063 0.999937 0.347101 O\n0.999937 0.000063 0.652899 O\n0.666815 0.333185 0.055084 O\n0.333185 0.666815 0.944916 O\n0.333185 0.666815 0.555084 O\n0.666815 0.333185 0.444916 O\n0.367471 0.185875 0.750000 O\n0.816505 0.183495 0.750000 O\n0.814125 0.632529 0.750000 O\n0.632529 0.814125 0.250000 O\n0.183495 0.816505 0.250000 O\n0.185875 0.367471 0.250000 O\n0.310426 0.155393 0.946581 O\n0.844861 0.155139 0.946542 O\n0.844607 0.689574 0.946581 O\n0.689574 0.844607 0.053419 O\n0.155139 0.844861 0.053458 O\n0.155393 0.310426 0.053419 O\n0.689574 0.844607 0.446581 O\n0.155139 0.844861 0.446542 O\n0.155393 0.310426 0.446581 O\n0.310426 0.155393 0.553419 O\n0.844861 0.155139 0.553458 O\n0.844607 0.689574 0.553419 O\n0.493868 0.506132 0.848868 O\n0.493934 0.988062 0.848866 O\n0.011938 0.506066 0.848866 O\n0.506132 0.493868 0.151132 O\n0.506066 0.011938 0.151134 O\n0.988062 0.493934 0.151134 O\n0.506132 0.493868 0.348868 O\n0.506066 0.011938 0.348866 O\n0.988062 0.493934 0.348866 O\n0.493868 0.506132 0.651132 O\n0.493934 0.988062 0.651134 O\n0.011938 0.506066 0.651134 O\n",
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],
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"volume": 731.0751792171073,
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"formula_full": "Fe24 Pb2 O38",
"formula_reduced": "Fe12PbO19",
"formula_anonymous": "AB12C19",
"energy": -501.1940819,
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"updated_at": "2021-11-28T01:34:39.001000Z",
"spacegroup": 63
},
{
"id": "mp-16786",
"created_at": "2022-09-04T14:39:27.640108Z",
"structure_string": "Sr4 Eu2 Nb2 Cu4 O16\n1.0\n-2.757018 2.757018 11.852873\n2.757018 -2.757018 11.852873\n2.757018 2.757018 -11.852873\nSr Eu Nb Cu O\n4 2 2 4 16\ndirect\n0.600018 0.100018 0.500000 Sr\n0.399982 0.899982 0.500000 Sr\n0.100018 0.600018 0.500000 Sr\n0.899982 0.399982 0.500000 Sr\n0.250000 0.750000 0.500000 Eu\n0.750000 0.250000 0.500000 Eu\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Nb\n0.678445 0.678445 0.000000 Cu\n0.821555 0.821555 0.000000 Cu\n0.321555 0.321555 0.000000 Cu\n0.178445 0.178445 0.000000 Cu\n0.680618 0.819382 0.500000 O\n0.819382 0.319382 0.138764 O\n0.180618 0.680618 0.861236 O\n0.319382 0.180618 0.500000 O\n0.935968 0.932644 0.500000 O\n0.064032 0.067356 0.500000 O\n0.567356 0.564032 0.500000 O\n0.564032 0.064032 0.996676 O\n0.067356 0.567356 0.003324 O\n0.932644 0.432644 0.996676 O\n0.435968 0.935968 0.003324 O\n0.432644 0.435968 0.500000 O\n0.083682 0.083682 0.000000 O\n0.416318 0.416318 0.000000 O\n0.916318 0.916318 0.000000 O\n0.583682 0.583682 0.000000 O\n",
"nsites": 28,
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"volume_molar": 7.750963585088427,
"formula_full": "Sr4 Eu2 Nb2 Cu4 O16",
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"spacegroup": 140
},
{
"id": "mp-1341677",
"created_at": "2022-09-04T14:39:27.637290Z",
"structure_string": "Nb4 Co6 O18\n1.0\n2.563570 -4.440233 0.000000\n2.563570 4.440233 0.000000\n0.000000 0.000000 14.329457\nNb Co O\n4 6 18\ndirect\n0.000000 0.000000 0.857417 Nb\n0.000000 0.000000 0.143851 Nb\n0.000000 0.000000 0.643851 Nb\n0.000000 0.000000 0.357417 Nb\n0.666667 0.333333 0.677636 Co\n0.666667 0.333333 0.983404 Co\n0.666667 0.333333 0.483404 Co\n0.333333 0.666667 0.504086 Co\n0.333333 0.666667 0.004086 Co\n0.666667 0.333333 0.177636 Co\n0.367820 0.338231 0.088838 O\n0.675594 0.685873 0.923947 O\n0.927854 0.246871 0.243846 O\n0.319018 0.072146 0.243846 O\n0.970411 0.632180 0.088838 O\n0.661769 0.632180 0.588838 O\n0.753129 0.072146 0.743846 O\n0.010280 0.324406 0.923947 O\n0.010280 0.685873 0.423947 O\n0.367820 0.029589 0.588838 O\n0.319018 0.246871 0.743846 O\n0.970411 0.338231 0.588838 O\n0.753129 0.680982 0.243846 O\n0.314127 0.989720 0.923947 O\n0.661769 0.029589 0.088838 O\n0.675594 0.989720 0.423947 O\n0.314127 0.324406 0.423947 O\n0.927854 0.680982 0.743846 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 5.157503866575709,
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"volume": 326.2200651114252,
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"formula_full": "Nb4 Co6 O18",
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