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{
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{
"id": "mp-1358627",
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"structure_string": "Ba4 Ce1 Eu3 Tl2 Cu4 O18\n1.0\n-3.882462 0.000000 0.000000\n-0.001526 -7.748122 0.000000\n1.941688 1.931255 15.694259\nBa Ce Eu Tl Cu O\n4 1 3 2 4 18\ndirect\n0.584825 0.707362 0.830239 Ba\n0.584842 0.207718 0.830144 Ba\n0.415387 0.292313 0.169180 Ba\n0.415033 0.792372 0.169771 Ba\n0.290213 0.354809 0.419562 Ce\n0.708327 0.144598 0.583568 Eu\n0.708270 0.647277 0.583548 Eu\n0.291162 0.854417 0.417489 Eu\n0.052155 0.999866 0.000088 Tl\n0.947094 0.500010 0.999919 Tl\n0.150058 0.424773 0.698684 Cu\n0.150774 0.925209 0.700579 Cu\n0.848398 0.575735 0.300990 Cu\n0.849933 0.074592 0.301164 Cu\n0.656317 0.421543 0.685870 O\n0.656730 0.922242 0.689122 O\n0.156301 0.672716 0.687795 O\n0.156282 0.171409 0.687879 O\n0.342255 0.572651 0.312920 O\n0.344180 0.083834 0.312946 O\n0.842198 0.328641 0.315089 O\n0.843826 0.827846 0.311905 O\n0.500206 0.250342 0.999905 O\n0.500313 0.749754 0.000216 O\n0.057586 0.466331 0.865152 O\n0.077106 0.966230 0.865599 O\n0.922798 0.533523 0.134781 O\n0.942637 0.033913 0.134771 O\n0.752905 0.373741 0.494495 O\n0.749444 0.875294 0.500951 O\n0.251309 0.616618 0.497848 O\n0.251137 0.132321 0.497833 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 7.3730791344182265,
"density_atomic": 0.06778061402228458,
"volume": 472.1113914589088,
"volume_molar": 8.884753918015658,
"formula_full": "Ba4 Ce1 Eu3 Tl2 Cu4 O18",
"formula_reduced": "Ba4CeEu3Tl2(Cu2O9)2",
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"energy": -224.29722887000003,
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"spacegroup": 1
},
{
"id": "mp-1174908",
"created_at": "2022-09-04T14:39:08.246729Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n-4.973154 0.000000 0.000000\n2.277293 4.471020 0.000000\n-0.381757 -1.843437 -9.604436\nLi Mn Co O\n7 2 3 12\ndirect\n0.178201 0.091890 0.743402 Li\n0.497379 0.246397 0.256536 Li\n0.822981 0.408487 0.741252 Li\n0.502621 0.753603 0.743464 Li\n0.821799 0.908110 0.256598 Li\n0.177019 0.591513 0.258748 Li\n0.500000 0.000000 0.500000 Li\n0.169468 0.830354 0.000492 Mn\n0.830532 0.169646 0.999508 Mn\n0.163545 0.321189 0.503521 Co\n0.500000 0.500000 0.000000 Co\n0.836455 0.678811 0.496479 Co\n0.817370 0.785829 0.894793 O\n0.159229 0.976213 0.383648 O\n0.512606 0.147510 0.882032 O\n0.183239 0.480022 0.884940 O\n0.533218 0.625257 0.384576 O\n0.877345 0.322583 0.387273 O\n0.466782 0.374743 0.615424 O\n0.816761 0.519978 0.115060 O\n0.122655 0.677417 0.612727 O\n0.840771 0.023787 0.616352 O\n0.182630 0.214171 0.105207 O\n0.487394 0.852490 0.117968 O\n",
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"volume": 213.55531634691104,
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"formula_full": "Li7 Mn2 Co3 O12",
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"spacegroup": 2
},
{
"id": "mp-1226032",
"created_at": "2022-09-04T14:39:08.254527Z",
"structure_string": "Co3 Sn2\n1.0\n-2.111244 -3.657364 0.000000\n-2.111244 3.657364 0.000000\n0.000000 0.000000 -5.066854\nCo Sn\n3 2\ndirect\n0.000011 0.999989 0.503643 Co\n0.000011 0.999989 0.996357 Co\n0.666642 0.333358 0.250000 Co\n0.666695 0.333305 0.750000 Sn\n0.333342 0.666658 0.250000 Sn\n",
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"formula_full": "Co3 Sn2",
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},
{
"id": "mp-1030286",
"created_at": "2022-09-04T14:39:07.635817Z",
"structure_string": "Te4 Mo2 W2 S4\n1.0\n1.679316 -2.908660 0.000000\n1.679316 2.908660 0.000000\n0.000000 0.000000 38.289262\nTe Mo W S\n4 2 2 4\ndirect\n0.000000 0.000000 0.707183 Te\n0.333333 0.666667 0.044541 Te\n0.333333 0.666667 0.143319 Te\n0.000000 0.000000 0.607893 Te\n0.000000 0.000000 0.093904 Mo\n0.333333 0.666667 0.281799 Mo\n0.000000 0.000000 0.469655 W\n0.333333 0.666667 0.657566 W\n0.000000 0.000000 0.321294 S\n0.333333 0.666667 0.429984 S\n0.333333 0.666667 0.509312 S\n0.000000 0.000000 0.242297 S\n",
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"formula_full": "Te4 Mo2 W2 S4",
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},
{
"id": "mp-753366",
"created_at": "2022-09-04T14:39:07.336457Z",
"structure_string": "Li4 Co2 Cu2 O8\n1.0\n-2.861240 2.907804 4.103961\n2.861240 -2.907804 4.103961\n2.861240 2.907804 -4.103961\nLi Co Cu O\n4 2 2 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.269358 0.246075 0.023282 O\n0.264371 0.255494 0.491124 O\n0.722793 0.246075 0.476718 O\n0.264371 0.773247 0.008876 O\n0.735629 0.226753 0.991124 O\n0.277207 0.753925 0.523282 O\n0.735629 0.744506 0.508876 O\n0.730642 0.753925 0.976718 O\n",
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"formula_full": "Li4 Co2 Cu2 O8",
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{
"id": "mp-1177582",
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"structure_string": "Li6 V6 P16 O58\n1.0\n4.893372 8.454436 0.000000\n-4.893372 8.454436 0.000000\n0.000000 0.140317 14.554857\nLi V P O\n6 6 16 58\ndirect\n0.322073 0.911129 0.554656 Li\n0.911129 0.322073 0.054656 Li\n0.772897 0.907509 0.059438 Li\n0.907509 0.772897 0.559438 Li\n0.069549 0.947126 0.010922 Li\n0.947126 0.069549 0.510922 Li\n0.998209 0.437374 0.253004 V\n0.001001 0.560376 0.747160 V\n0.437374 0.998209 0.753004 V\n0.560376 0.001001 0.247160 V\n0.439413 0.562485 0.247619 V\n0.562485 0.439413 0.747619 V\n0.303836 0.776348 0.840728 P\n0.312943 0.909424 0.340097 P\n0.776348 0.303836 0.340728 P\n0.671661 0.664386 0.132730 P\n0.664386 0.671661 0.632730 P\n0.909424 0.312943 0.840097 P\n0.086500 0.216453 0.662555 P\n0.776919 0.907989 0.842690 P\n0.216453 0.086500 0.162555 P\n0.907989 0.776919 0.342690 P\n0.087643 0.695577 0.167226 P\n0.333639 0.333049 0.361499 P\n0.333049 0.333639 0.861499 P\n0.221012 0.696077 0.660284 P\n0.695577 0.087643 0.667226 P\n0.696077 0.221012 0.160284 P\n0.212462 0.796286 0.580780 O\n0.346118 0.738617 0.326881 O\n0.196216 0.005902 0.083099 O\n0.344718 0.911288 0.826323 O\n0.458995 0.616735 0.827112 O\n0.526712 0.663120 0.180088 O\n0.616735 0.458995 0.327112 O\n0.796286 0.212462 0.080780 O\n0.738617 0.346118 0.826881 O\n0.514624 0.818965 0.674910 O\n0.470999 0.909733 0.320076 O\n0.663120 0.526712 0.680088 O\n0.676659 0.657131 0.030960 O\n0.657131 0.676659 0.530960 O\n0.818965 0.514624 0.174910 O\n0.619102 0.908398 0.825218 O\n0.671833 0.815558 0.169674 O\n0.911288 0.344718 0.326323 O\n0.011870 0.195884 0.758459 O\n0.005902 0.196216 0.583099 O\n0.977279 0.243070 0.930619 O\n0.909733 0.470999 0.820076 O\n0.815558 0.671833 0.669674 O\n0.083440 0.263393 0.165264 O\n0.908398 0.619102 0.325218 O\n0.739015 0.915735 0.322509 O\n0.195884 0.011870 0.258459 O\n0.243070 0.977279 0.430619 O\n0.802808 0.998871 0.589287 O\n0.263393 0.083440 0.665264 O\n0.076394 0.380431 0.671135 O\n0.915735 0.739015 0.822509 O\n0.182821 0.337339 0.318666 O\n0.076970 0.543082 0.175215 O\n0.998871 0.802808 0.089287 O\n0.965963 0.786916 0.434673 O\n0.017051 0.788624 0.263561 O\n0.085200 0.655849 0.659122 O\n0.337339 0.182821 0.818666 O\n0.380431 0.076394 0.171135 O\n0.183843 0.476579 0.813642 O\n0.325885 0.336838 0.962544 O\n0.336838 0.325885 0.462544 O\n0.336213 0.477588 0.316895 O\n0.543082 0.076970 0.675215 O\n0.476579 0.183843 0.313642 O\n0.263010 0.653128 0.168033 O\n0.194327 0.793383 0.754044 O\n0.213832 0.796604 0.925907 O\n0.381244 0.540468 0.672524 O\n0.477588 0.336213 0.816895 O\n0.540468 0.381244 0.172524 O\n0.655849 0.085200 0.159122 O\n0.786916 0.965963 0.934673 O\n0.788624 0.017051 0.763561 O\n0.653128 0.263010 0.668033 O\n0.796604 0.213832 0.425907 O\n0.793383 0.194327 0.254044 O\n",
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"formula_full": "Li6 V6 P16 O58",
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{
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"created_at": "2022-09-04T14:39:08.267797Z",
"structure_string": "Cd6 Ga2\n1.0\n3.194609 -5.533224 0.000000\n3.194609 5.533224 0.000000\n0.000000 0.000000 5.057627\nCd Ga\n6 2\ndirect\n0.167966 0.335932 0.250000 Cd\n0.664068 0.832034 0.250000 Cd\n0.167966 0.832034 0.250000 Cd\n0.832034 0.664068 0.750000 Cd\n0.335932 0.167966 0.750000 Cd\n0.832034 0.167966 0.750000 Cd\n0.333333 0.666667 0.750000 Ga\n0.666667 0.333333 0.250000 Ga\n",
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{
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