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{
"id": "mp-1175269",
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"structure_string": "Li7 Mn4 Co1 O12\n1.0\n4.315859 2.572883 0.000000\n-4.315859 2.572883 0.000000\n0.000000 1.412926 9.673560\nLi Mn Co O\n7 4 1 12\ndirect\n0.930434 0.591538 0.247774 Li\n0.408462 0.069566 0.752226 Li\n0.576997 0.912597 0.245643 Li\n0.087403 0.423003 0.754357 Li\n0.246865 0.250409 0.248719 Li\n0.749591 0.753135 0.751281 Li\n0.333435 0.666565 0.000000 Li\n0.000561 0.999439 0.000000 Mn\n0.665837 0.334163 0.000000 Mn\n0.496762 0.503238 0.500000 Mn\n0.836608 0.163392 0.500000 Mn\n0.166675 0.833325 0.500000 Co\n0.304779 0.994115 0.110146 O\n0.807730 0.474653 0.605942 O\n0.938868 0.273443 0.113364 O\n0.434043 0.770638 0.619769 O\n0.660667 0.637329 0.111438 O\n0.105180 0.100716 0.617510 O\n0.525347 0.192270 0.394058 O\n0.005885 0.695221 0.889854 O\n0.229362 0.565957 0.380231 O\n0.726557 0.061132 0.886636 O\n0.899284 0.894820 0.382490 O\n0.362671 0.339333 0.888562 O\n",
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{
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"structure_string": "Li4 V4 P4 O20\n1.0\n6.329859 0.000000 0.000000\n0.000000 6.330519 0.000000\n0.000000 0.000000 9.197663\nLi V P O\n4 4 4 20\ndirect\n0.484204 0.013052 0.242084 Li\n0.484204 0.486948 0.742084 Li\n0.984204 0.513052 0.257916 Li\n0.984204 0.986948 0.757916 Li\n0.248529 0.246681 0.961269 V\n0.248529 0.253319 0.461269 V\n0.748529 0.746681 0.538731 V\n0.748529 0.753319 0.038731 V\n0.247505 0.748590 0.000034 P\n0.247505 0.751410 0.500034 P\n0.747505 0.248590 0.499966 P\n0.747505 0.251410 0.999966 P\n0.050903 0.738040 0.100710 O\n0.050903 0.761960 0.600710 O\n0.233667 0.555446 0.398829 O\n0.233667 0.944554 0.898829 O\n0.255600 0.240365 0.137778 O\n0.255600 0.259635 0.637778 O\n0.260107 0.550011 0.901671 O\n0.260107 0.949989 0.401671 O\n0.445484 0.735537 0.598938 O\n0.445484 0.764463 0.098938 O\n0.550903 0.238040 0.399290 O\n0.550903 0.261960 0.899290 O\n0.733667 0.055446 0.101171 O\n0.733667 0.444554 0.601171 O\n0.755600 0.740365 0.362222 O\n0.755600 0.759635 0.862222 O\n0.760107 0.050011 0.598329 O\n0.760107 0.449989 0.098329 O\n0.945484 0.235537 0.901062 O\n0.945484 0.264463 0.401062 O\n",
"nsites": 32,
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"elements": [
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],
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"volume": 368.5622459237908,
"volume_molar": 6.936042886796264,
"formula_full": "Li4 V4 P4 O20",
"formula_reduced": "LiVPO5",
"formula_anonymous": "ABCD5",
"energy": -248.89271061,
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"updated_at": "2021-11-28T01:35:08.527000Z",
"spacegroup": 33
},
{
"id": "mp-1102481",
"created_at": "2022-09-04T14:41:02.997381Z",
"structure_string": "Eu2 Ga6 Ni4\n1.0\n3.909793 -5.042356 0.000000\n3.909793 5.042356 0.000000\n0.000000 0.000000 5.152882\nEu Ga Ni\n2 6 4\ndirect\n0.661677 0.661677 0.250000 Eu\n0.338323 0.338323 0.750000 Eu\n0.061031 0.061031 0.250000 Ga\n0.938969 0.938969 0.750000 Ga\n0.091146 0.474406 0.250000 Ga\n0.525594 0.908854 0.750000 Ga\n0.908854 0.525594 0.750000 Ga\n0.474406 0.091146 0.250000 Ga\n0.201286 0.798714 0.500000 Ni\n0.201286 0.798714 0.000000 Ni\n0.798714 0.201286 0.500000 Ni\n0.798714 0.201286 0.000000 Ni\n",
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"elements": [
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],
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"volume": 203.17368715183287,
"volume_molar": 10.196171189637841,
"formula_full": "Eu2 Ga6 Ni4",
"formula_reduced": "EuGa3Ni2",
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},
{
"id": "mp-1215145",
"created_at": "2022-09-04T14:41:03.003155Z",
"structure_string": "Ba4 H4 C8 O18\n1.0\n6.473196 0.000000 0.000000\n1.204939 8.610221 0.000000\n1.064468 4.008137 8.846009\nBa H C O\n4 4 8 18\ndirect\n0.750741 0.490612 0.203653 Ba\n0.249259 0.509388 0.796347 Ba\n0.193670 0.134415 0.578055 Ba\n0.806330 0.865585 0.421945 Ba\n0.140198 0.040537 0.967933 H\n0.859802 0.959463 0.032067 H\n0.717597 0.101528 0.071391 H\n0.282403 0.898472 0.928609 H\n0.392051 0.184478 0.188265 C\n0.607949 0.815522 0.811735 C\n0.232005 0.585800 0.319379 C\n0.767995 0.414200 0.680621 C\n0.348478 0.675952 0.392462 C\n0.651522 0.324048 0.607538 C\n0.149430 0.223379 0.192828 C\n0.850570 0.776621 0.807172 C\n0.066652 0.322562 0.070987 O\n0.933348 0.677438 0.929013 O\n0.477343 0.111654 0.314065 O\n0.522657 0.888346 0.685935 O\n0.835928 0.009241 0.105606 O\n0.164072 0.990759 0.894394 O\n0.964388 0.375695 0.690613 O\n0.035612 0.624305 0.309387 O\n0.457476 0.312876 0.642714 O\n0.542524 0.687124 0.357286 O\n0.484011 0.232946 0.057647 O\n0.515989 0.767054 0.942353 O\n0.046331 0.158079 0.319009 O\n0.953669 0.841921 0.680991 O\n0.241206 0.727522 0.484531 O\n0.758794 0.272478 0.515469 O\n0.339524 0.475521 0.280715 O\n0.660476 0.524479 0.719285 O\n",
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"elements": [
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],
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"density": 3.157187389809125,
"density_atomic": 0.06896019555166001,
"volume": 493.03804503468456,
"volume_molar": 8.732777962453204,
"formula_full": "Ba4 H4 C8 O18",
"formula_reduced": "Ba2H2C4O9",
"formula_anonymous": "A2B2C4D9",
"energy": -254.18640058,
"energy_per_atom": -7.476070605294118,
"energy_above_hull": null,
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{
"id": "mp-1180386",
"created_at": "2022-09-04T14:41:03.019890Z",
"structure_string": "Na2 Mo8 O12\n1.0\n3.806664 0.000000 0.000000\n0.000000 8.847803 0.000000\n0.000000 0.000000 8.847803\nNa Mo O\n2 8 12\ndirect\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.610982 0.889018 Mo\n0.000000 0.110982 0.610982 Mo\n0.000000 0.889018 0.389018 Mo\n0.000000 0.389018 0.110982 Mo\n0.500000 0.784065 0.715935 Mo\n0.500000 0.284065 0.784065 Mo\n0.500000 0.715935 0.215935 Mo\n0.500000 0.215935 0.284065 Mo\n0.500000 0.459931 0.245339 O\n0.500000 0.540069 0.754661 O\n0.500000 0.245339 0.540069 O\n0.500000 0.754661 0.459931 O\n0.500000 0.745339 0.959931 O\n0.500000 0.040069 0.745339 O\n0.500000 0.959931 0.254661 O\n0.500000 0.254661 0.040069 O\n0.000000 0.834859 0.665141 O\n0.000000 0.334859 0.834859 O\n0.000000 0.165141 0.334859 O\n0.000000 0.665141 0.165141 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 5.602894302501514,
"density_atomic": 0.07382564452823888,
"volume": 297.9994301517385,
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"formula_full": "Na2 Mo8 O12",
"formula_reduced": "Na(Mo2O3)2",
"formula_anonymous": "AB4C6",
"energy": -173.55539308,
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},
{
"id": "mp-1183130",
"created_at": "2022-09-04T14:41:03.975794Z",
"structure_string": "Al3 Ag1\n1.0\n4.081513 0.000000 0.000000\n0.000000 4.081513 0.000000\n0.000000 0.000000 4.081513\nAl Ag\n3 1\ndirect\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Ag\n",
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"formula_full": "Al3 Ag1",
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{
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"created_at": "2022-09-04T14:41:03.027450Z",
"structure_string": "K2 Zn1 Cr4 H4 O16\n1.0\n6.896906 0.000000 0.000000\n-3.423621 -7.055592 0.000000\n-1.157757 0.457090 -7.907230\nK Zn Cr H O\n2 1 4 4 16\ndirect\n0.708134 0.264782 0.826045 K\n0.291866 0.735218 0.173955 K\n0.000000 0.000000 0.500000 Zn\n0.276055 0.506158 0.667001 Cr\n0.723945 0.493842 0.332999 Cr\n0.739706 0.794575 0.843359 Cr\n0.260294 0.205425 0.156641 Cr\n0.736536 0.144464 0.388903 H\n0.263464 0.855536 0.611097 H\n0.826579 0.091944 0.235540 H\n0.173421 0.908056 0.764460 H\n0.152315 0.536647 0.812979 O\n0.847685 0.463353 0.187021 O\n0.844956 0.714200 0.412544 O\n0.155044 0.285800 0.587456 O\n0.286554 0.658162 0.521712 O\n0.713446 0.341838 0.478288 O\n0.550235 0.558441 0.762254 O\n0.449765 0.441559 0.237746 O\n0.961648 0.784636 0.933963 O\n0.038352 0.215364 0.066037 O\n0.628771 0.864822 0.975852 O\n0.371229 0.135178 0.024148 O\n0.793452 0.940173 0.686455 O\n0.206548 0.059827 0.313545 O\n0.758987 0.040942 0.336674 O\n0.241013 0.959058 0.663326 O\n",
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"formula_full": "K2 Zn1 Cr4 H4 O16",
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{
"id": "mp-1247574",
"created_at": "2022-09-04T14:41:03.035651Z",
"structure_string": "Sr1 Ca7 Ti1 Mn7 O21\n1.0\n7.797315 0.011358 0.034507\n0.011618 7.780153 -0.017349\n0.035297 -0.017502 7.782711\nSr Ca Ti Mn O\n1 7 1 7 21\ndirect\n0.243121 0.252561 0.255950 Sr\n0.290406 0.241194 0.727265 Ca\n0.237991 0.732523 0.233645 Ca\n0.290127 0.749590 0.712046 Ca\n0.754878 0.257668 0.288584 Ca\n0.748837 0.271183 0.738675 Ca\n0.725079 0.736129 0.249853 Ca\n0.761970 0.751117 0.699535 Ca\n0.009009 0.994320 0.977801 Ti\n0.001019 0.999957 0.514500 Mn\n0.987455 0.502087 0.018341 Mn\n0.006403 0.501083 0.511376 Mn\n0.500612 0.998587 0.983222 Mn\n0.510712 0.997090 0.477068 Mn\n0.503965 0.502350 0.986020 Mn\n0.505907 0.503353 0.509262 Mn\n0.905130 0.011169 0.771587 O\n0.044083 0.505626 0.265574 O\n0.949735 0.498306 0.769947 O\n0.513590 0.057288 0.226091 O\n0.525571 0.949423 0.732716 O\n0.535310 0.555707 0.744902 O\n0.237889 0.990052 0.942636 O\n0.252869 0.030698 0.500463 O\n0.251680 0.501582 0.997381 O\n0.259884 0.466306 0.534687 O\n0.761398 0.960766 0.446508 O\n0.732203 0.480148 0.074015 O\n0.750381 0.531214 0.467097 O\n0.968573 0.189029 0.098723 O\n0.969874 0.248577 0.502792 O\n0.961767 0.789329 0.079098 O\n0.042843 0.752787 0.528712 O\n0.506889 0.250028 0.932826 O\n0.537701 0.260979 0.522059 O\n0.501672 0.748409 0.047417 O\n0.463467 0.731785 0.431625 O\n",
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{
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"structure_string": "Cu2 P2 Pb4 S2 O18\n1.0\n5.776966 0.000000 0.000000\n0.000000 8.345001 0.000000\n0.000000 3.136458 7.946767\nCu P Pb S O\n2 2 4 2 18\ndirect\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.250000 0.028617 0.666261 P\n0.750000 0.971383 0.333739 P\n0.750000 0.712518 0.757272 Pb\n0.250000 0.287482 0.242728 Pb\n0.750000 0.273859 0.625256 Pb\n0.250000 0.726141 0.374744 Pb\n0.250000 0.453169 0.823887 S\n0.750000 0.546831 0.176113 S\n0.476249 0.993831 0.780122 O\n0.976249 0.006169 0.219878 O\n0.523751 0.006169 0.219878 O\n0.023751 0.993831 0.780122 O\n0.250000 0.221526 0.551955 O\n0.750000 0.778474 0.448045 O\n0.250000 0.905600 0.572508 O\n0.750000 0.094400 0.427492 O\n0.460944 0.496083 0.710435 O\n0.960944 0.503917 0.289565 O\n0.539056 0.503917 0.289565 O\n0.039056 0.496083 0.710435 O\n0.250000 0.557017 0.930916 O\n0.750000 0.442983 0.069084 O\n0.250000 0.266284 0.930190 O\n0.750000 0.733716 0.069810 O\n0.250000 0.858939 0.071797 O\n0.750000 0.141061 0.928203 O\n",
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{
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"structure_string": "U1 Ir1 Pt4\n1.0\n0.000000 3.731125 3.731125\n3.731125 0.000000 3.731125\n3.731125 3.731125 0.000000\nU Ir Pt\n1 1 4\ndirect\n0.000000 0.000000 0.000000 U\n0.250000 0.250000 0.250000 Ir\n0.624661 0.624661 0.126018 Pt\n0.624661 0.126018 0.624661 Pt\n0.126018 0.624661 0.624661 Pt\n0.624661 0.624661 0.624661 Pt\n",
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"elements": [
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],
"chemical_system": "Ir-Pt-U",
"density": 19.35057545035645,
"density_atomic": 0.0577566316959013,
"volume": 103.88417440253515,
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"formula_full": "U1 Ir1 Pt4",
"formula_reduced": "UIrPt4",
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"updated_at": "2021-11-28T01:35:11.591000Z",
"spacegroup": 216
},
{
"id": "mp-561037",
"created_at": "2022-09-04T14:41:03.044980Z",
"structure_string": "K8 U1 Cr4 N2 O24\n1.0\n7.236121 0.000000 0.000000\n-0.556202 9.835750 0.000000\n-1.276499 -2.743247 9.407374\nK U Cr N O\n8 1 4 2 24\ndirect\n0.994261 0.737392 0.245172 K\n0.748078 0.490648 0.459015 K\n0.251922 0.509352 0.540985 K\n0.607860 0.304129 0.050405 K\n0.378759 0.090942 0.348092 K\n0.005739 0.262608 0.754828 K\n0.621241 0.909058 0.651908 K\n0.392140 0.695871 0.949595 K\n0.000000 0.000000 0.000000 U\n0.129490 0.875302 0.638837 Cr\n0.854432 0.613098 0.841415 Cr\n0.870510 0.124698 0.361163 Cr\n0.145568 0.386902 0.158585 Cr\n0.495115 0.702449 0.295693 N\n0.504885 0.297551 0.704307 N\n0.781502 0.511040 0.933760 O\n0.327616 0.341803 0.249689 O\n0.711179 0.204804 0.285133 O\n0.983104 0.762406 0.959664 O\n0.528941 0.319900 0.586645 O\n0.016896 0.237594 0.040336 O\n0.974787 0.754318 0.525922 O\n0.218498 0.488960 0.066240 O\n0.471059 0.680100 0.413355 O\n0.601710 0.212569 0.752002 O\n0.672384 0.658197 0.750311 O\n0.384515 0.360692 0.774016 O\n0.743896 0.994121 0.955506 O\n0.233522 0.973771 0.555518 O\n0.398290 0.787431 0.247998 O\n0.615485 0.639308 0.225984 O\n0.015773 0.981628 0.767655 O\n0.025213 0.245682 0.474078 O\n0.256104 0.005879 0.044494 O\n0.766478 0.026229 0.444482 O\n0.011359 0.472006 0.270585 O\n0.288821 0.795196 0.714867 O\n0.988641 0.527994 0.729415 O\n0.984227 0.018372 0.232345 O\n",
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"elements": [
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],
"chemical_system": "Cr-K-N-O-U",
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"formula_full": "K8 U1 Cr4 N2 O24",
"formula_reduced": "K8UCr4(NO12)2",
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"updated_at": "2021-11-28T01:35:08.082000Z",
"spacegroup": 2
},
{
"id": "mp-1182873",
"created_at": "2022-09-04T14:41:03.047443Z",
"structure_string": "Al8 P16\n1.0\n-3.616283 4.311690 6.943387\n3.616283 -4.311690 6.943387\n3.616283 4.311690 -6.943387\nAl P\n8 16\ndirect\n0.504831 0.585318 0.331291 Al\n0.995169 0.326460 0.080487 Al\n0.745973 0.914682 0.419513 Al\n0.754027 0.173540 0.168709 Al\n0.495169 0.414682 0.668709 Al\n0.004831 0.673540 0.919513 Al\n0.254027 0.085318 0.580487 Al\n0.245973 0.826460 0.831291 Al\n0.500000 0.500000 0.000000 P\n0.000000 0.000000 0.000000 P\n0.500000 0.000000 0.500000 P\n0.000000 0.500000 0.500000 P\n0.250000 0.614762 0.364762 P\n0.750000 0.885238 0.135238 P\n0.750000 0.385238 0.635238 P\n0.250000 0.114762 0.864762 P\n0.817692 0.750000 0.567692 P\n0.682308 0.250000 0.932308 P\n0.182308 0.250000 0.432308 P\n0.317692 0.750000 0.067692 P\n0.516494 0.266494 0.250000 P\n0.983506 0.233506 0.750000 P\n0.483506 0.733506 0.750000 P\n0.016494 0.766494 0.250000 P\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Al-P",
"density": 2.727981980106281,
"density_atomic": 0.05542043624539727,
"volume": 433.0532494138068,
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"formula_full": "Al8 P16",
"formula_reduced": "AlP2",
"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:35:12.547000Z",
"spacegroup": 73
}
]
}