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{
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{
"id": "mp-1208707",
"created_at": "2022-09-04T14:39:09.734266Z",
"structure_string": "Sr4 Li4 Ti12 Cr8 O44\n1.0\n5.812080 0.000000 0.000000\n0.000000 9.961452 0.000000\n0.000000 0.000000 13.897537\nSr Li Ti Cr O\n4 4 12 8 44\ndirect\n0.250000 0.603017 0.595453 Sr\n0.750000 0.396983 0.404547 Sr\n0.750000 0.103017 0.904547 Sr\n0.250000 0.896983 0.095453 Sr\n0.250000 0.578931 0.040204 Li\n0.750000 0.421069 0.959796 Li\n0.750000 0.078931 0.459796 Li\n0.250000 0.921069 0.540204 Li\n0.250000 0.229903 0.002334 Ti\n0.750000 0.770097 0.997666 Ti\n0.750000 0.729903 0.497666 Ti\n0.250000 0.270097 0.502334 Ti\n0.250000 0.568386 0.332509 Ti\n0.750000 0.431614 0.667491 Ti\n0.750000 0.068386 0.167491 Ti\n0.250000 0.931614 0.832509 Ti\n0.250000 0.108648 0.332309 Ti\n0.750000 0.891352 0.667691 Ti\n0.750000 0.608648 0.167691 Ti\n0.250000 0.391352 0.832309 Ti\n0.001481 0.335994 0.171859 Cr\n0.998519 0.664006 0.828141 Cr\n0.998519 0.835994 0.328141 Cr\n0.501481 0.664006 0.828141 Cr\n0.001481 0.164006 0.671859 Cr\n0.498519 0.335994 0.171859 Cr\n0.498519 0.164006 0.671859 Cr\n0.501481 0.835994 0.328141 Cr\n0.250000 0.440185 0.434890 O\n0.750000 0.559815 0.565110 O\n0.750000 0.940185 0.065110 O\n0.250000 0.059815 0.934890 O\n0.250000 0.396477 0.086802 O\n0.750000 0.603523 0.913198 O\n0.750000 0.896477 0.413198 O\n0.250000 0.103523 0.586802 O\n0.027459 0.183704 0.413880 O\n0.972541 0.816296 0.586120 O\n0.972541 0.683704 0.086120 O\n0.527459 0.816296 0.586120 O\n0.027459 0.316296 0.913880 O\n0.472541 0.183704 0.413880 O\n0.472541 0.316296 0.913880 O\n0.527459 0.683704 0.086120 O\n0.250000 0.927832 0.396896 O\n0.750000 0.072168 0.603104 O\n0.750000 0.427832 0.103104 O\n0.250000 0.572168 0.896896 O\n0.505251 0.173477 0.086210 O\n0.494749 0.826523 0.913790 O\n0.494749 0.673477 0.413790 O\n0.005251 0.826523 0.913790 O\n0.505251 0.326523 0.586210 O\n0.994749 0.173477 0.086210 O\n0.994749 0.326523 0.586210 O\n0.005251 0.673477 0.413790 O\n0.250000 0.748883 0.260919 O\n0.750000 0.251117 0.739081 O\n0.750000 0.248883 0.239081 O\n0.250000 0.751117 0.760919 O\n0.250000 0.254372 0.244935 O\n0.750000 0.745628 0.755065 O\n0.750000 0.754372 0.255065 O\n0.250000 0.245628 0.744935 O\n0.999849 0.999557 0.243735 O\n0.000151 0.000443 0.756265 O\n0.000151 0.499557 0.256265 O\n0.499849 0.000443 0.756265 O\n0.999849 0.500443 0.743735 O\n0.500151 0.999557 0.243735 O\n0.500151 0.500443 0.743735 O\n0.499849 0.499557 0.256265 O\n",
"nsites": 72,
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"elements": [
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"Li",
"Ti",
"Cr",
"O"
],
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"density_atomic": 0.08948297766145935,
"volume": 804.6223078583433,
"volume_molar": 6.729928884109719,
"formula_full": "Sr4 Li4 Ti12 Cr8 O44",
"formula_reduced": "SrLiTi3Cr2O11",
"formula_anonymous": "ABC2D3E11",
"energy": -621.4774373,
"energy_per_atom": -8.63163107361111,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -575.2574373,
"band_gap": 0.2061000000000001,
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"updated_at": "2021-11-28T01:34:31.157000Z",
"spacegroup": 62
},
{
"id": "mp-974708",
"created_at": "2022-09-04T14:39:09.735577Z",
"structure_string": "Nd1 Tm1 Tl2\n1.0\n0.000000 3.836920 3.836920\n3.836920 0.000000 3.836920\n3.836920 3.836920 0.000000\nNd Tm Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
"nsites": 4,
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"elements": [
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"Tm",
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],
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"density": 10.611423918655861,
"density_atomic": 0.03540639930980686,
"volume": 112.97392782021979,
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"formula_full": "Nd1 Tm1 Tl2",
"formula_reduced": "NdTmTl2",
"formula_anonymous": "ABC2",
"energy": -15.31602466,
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"updated_at": "2021-11-28T01:34:42.610000Z",
"spacegroup": 225
},
{
"id": "mp-21560",
"created_at": "2022-09-04T14:39:09.744231Z",
"structure_string": "Cu4 As8 Pb4 O28\n1.0\n8.510097 0.000000 0.000000\n0.000000 5.703857 0.000000\n0.000000 5.197437 13.209701\nCu As Pb O\n4 8 4 28\ndirect\n0.365243 0.676090 0.617601 Cu\n0.865243 0.323910 0.882399 Cu\n0.634757 0.323910 0.382399 Cu\n0.134757 0.676090 0.117601 Cu\n0.689342 0.665555 0.507263 As\n0.189342 0.334445 0.992737 As\n0.310658 0.334445 0.492737 As\n0.810658 0.665555 0.007263 As\n0.973661 0.592419 0.659362 As\n0.473661 0.407581 0.840638 As\n0.026339 0.407581 0.340638 As\n0.526339 0.592419 0.159362 As\n0.182966 0.021296 0.773587 Pb\n0.682966 0.978704 0.726413 Pb\n0.817034 0.978704 0.226413 Pb\n0.317034 0.021296 0.273587 Pb\n0.663325 0.502857 0.845852 O\n0.163325 0.497143 0.654148 O\n0.336675 0.497143 0.154148 O\n0.836675 0.502857 0.345852 O\n0.453579 0.155306 0.805138 O\n0.953579 0.844694 0.694862 O\n0.546421 0.844694 0.194862 O\n0.046421 0.155306 0.305138 O\n0.379625 0.674006 0.760624 O\n0.879625 0.325994 0.739376 O\n0.620375 0.325994 0.239376 O\n0.120375 0.674006 0.260624 O\n0.150020 0.638475 0.985013 O\n0.650020 0.361525 0.514987 O\n0.849980 0.361525 0.014987 O\n0.349980 0.638475 0.485013 O\n0.103665 0.327747 0.464431 O\n0.603665 0.672253 0.035569 O\n0.896335 0.672253 0.535569 O\n0.396335 0.327747 0.964431 O\n0.403528 0.280477 0.394384 O\n0.903528 0.719523 0.105616 O\n0.596472 0.719523 0.605616 O\n0.096472 0.280477 0.894384 O\n0.175105 0.094521 0.106181 O\n0.675105 0.905479 0.393819 O\n0.824895 0.905479 0.893819 O\n0.324895 0.094521 0.606181 O\n",
"nsites": 44,
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"elements": [
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"As",
"Pb",
"O"
],
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"density": 5.516986136892489,
"density_atomic": 0.06862092212266285,
"volume": 641.2038579334172,
"volume_molar": 8.775954291659275,
"formula_full": "Cu4 As8 Pb4 O28",
"formula_reduced": "CuAs2PbO7",
"formula_anonymous": "ABC2D7",
"energy": -276.21125726,
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"updated_at": "2021-11-28T01:34:34.144000Z",
"spacegroup": 14
},
{
"id": "mp-9837",
"created_at": "2022-09-04T14:39:09.719840Z",
"structure_string": "Ba8 Nd8 Zn6 Pt2 O30\n1.0\n5.940800 -10.289767 0.000000\n5.940800 10.289767 0.000000\n0.000000 0.000000 6.870624\nBa Nd Zn Pt O\n8 8 6 2 30\ndirect\n0.346157 0.173079 0.158533 Ba\n0.173079 0.346157 0.658533 Ba\n0.173079 0.826921 0.658533 Ba\n0.826921 0.173079 0.158533 Ba\n0.653843 0.826921 0.658533 Ba\n0.826921 0.653843 0.158533 Ba\n0.333333 0.666667 0.338940 Ba\n0.666667 0.333333 0.838940 Ba\n0.000000 0.000000 0.341419 Nd\n0.523021 0.476979 0.500292 Nd\n0.476979 0.953958 0.000292 Nd\n0.523021 0.046042 0.500292 Nd\n0.953958 0.476979 0.500292 Nd\n0.000000 0.000000 0.841419 Nd\n0.046042 0.523021 0.000292 Nd\n0.476979 0.523021 0.000292 Nd\n0.657295 0.828647 0.175587 Zn\n0.828647 0.657295 0.675587 Zn\n0.828647 0.171353 0.675587 Zn\n0.171353 0.828647 0.175587 Zn\n0.171353 0.342705 0.175587 Zn\n0.342705 0.171353 0.675587 Zn\n0.333333 0.666667 0.815738 Pt\n0.666667 0.333333 0.315738 Pt\n0.832984 0.916492 0.070773 O\n0.916492 0.832984 0.570773 O\n0.916492 0.083508 0.570773 O\n0.083508 0.916492 0.070773 O\n0.083508 0.167016 0.070773 O\n0.167016 0.083508 0.570773 O\n0.605049 0.661828 0.299960 O\n0.338172 0.943221 0.299960 O\n0.056779 0.394951 0.299960 O\n0.943221 0.605049 0.799960 O\n0.394951 0.338172 0.799960 O\n0.661828 0.056779 0.799960 O\n0.605049 0.943221 0.299960 O\n0.661828 0.605049 0.799960 O\n0.943221 0.338172 0.799960 O\n0.056779 0.661828 0.299960 O\n0.338172 0.394951 0.299960 O\n0.394951 0.056779 0.799960 O\n0.497782 0.748891 0.988352 O\n0.748891 0.497782 0.488352 O\n0.748891 0.251109 0.488352 O\n0.251109 0.748891 0.988352 O\n0.251109 0.502218 0.988352 O\n0.502218 0.251109 0.488352 O\n0.833239 0.416619 0.155519 O\n0.416619 0.833239 0.655519 O\n0.416619 0.583381 0.655519 O\n0.583381 0.416619 0.155519 O\n0.583381 0.166761 0.155519 O\n0.166761 0.583381 0.655519 O\n",
"nsites": 54,
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"elements": [
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],
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"density": 6.948915818016496,
"density_atomic": 0.06428610442316532,
"volume": 839.9949022349105,
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"formula_full": "Ba8 Nd8 Zn6 Pt2 O30",
"formula_reduced": "Ba4Nd4Zn3PtO15",
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"energy": -373.38536944,
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"updated_at": "2021-11-28T01:34:31.285000Z",
"spacegroup": 186
},
{
"id": "mp-1199041",
"created_at": "2022-09-04T14:39:09.729457Z",
"structure_string": "Mg4 H24 C4 O24\n1.0\n5.439956 0.000000 0.000000\n0.000000 7.796276 0.000000\n0.000000 7.692323 12.170623\nMg H C O\n4 24 4 24\ndirect\n0.911039 0.401716 0.850809 Mg\n0.588961 0.401716 0.350809 Mg\n0.088961 0.598284 0.149191 Mg\n0.411039 0.598284 0.649191 Mg\n0.829022 0.678565 0.908762 H\n0.670978 0.678565 0.408762 H\n0.170978 0.321435 0.091238 H\n0.329022 0.321435 0.591238 H\n0.063713 0.745431 0.836621 H\n0.436287 0.745431 0.336621 H\n0.936287 0.254569 0.163379 H\n0.563713 0.254569 0.663379 H\n0.846653 0.997718 0.914263 H\n0.653347 0.997718 0.414263 H\n0.153347 0.002282 0.085737 H\n0.346653 0.002282 0.585737 H\n0.888100 0.133675 0.784922 H\n0.611900 0.133675 0.284922 H\n0.111900 0.866325 0.215078 H\n0.388100 0.866325 0.715078 H\n0.698505 0.985306 0.182067 H\n0.801495 0.985306 0.682067 H\n0.301495 0.014694 0.817933 H\n0.198505 0.014694 0.317933 H\n0.614442 0.199379 0.082647 H\n0.885558 0.199379 0.582647 H\n0.385558 0.800621 0.917353 H\n0.114442 0.800621 0.417353 H\n0.862052 0.654424 0.589418 C\n0.637948 0.654424 0.089418 C\n0.137948 0.345576 0.410582 C\n0.362052 0.345576 0.910582 C\n0.904312 0.674990 0.847060 O\n0.595688 0.674990 0.347060 O\n0.095688 0.325010 0.152940 O\n0.404312 0.325010 0.652940 O\n0.906998 0.131347 0.853860 O\n0.593002 0.131347 0.353860 O\n0.093002 0.868653 0.146140 O\n0.406998 0.868653 0.646140 O\n0.588740 0.320503 0.940417 O\n0.911260 0.320503 0.440417 O\n0.411260 0.679497 0.059583 O\n0.088740 0.679497 0.559583 O\n0.793841 0.550031 0.692201 O\n0.706159 0.550031 0.192201 O\n0.206159 0.449969 0.307799 O\n0.293841 0.449969 0.807799 O\n0.183627 0.269660 0.982081 O\n0.316373 0.269660 0.482081 O\n0.816373 0.730340 0.017919 O\n0.683627 0.730340 0.517919 O\n0.657310 0.123126 0.162607 O\n0.842690 0.123126 0.662607 O\n0.342690 0.876874 0.837393 O\n0.157310 0.876874 0.337393 O\n",
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],
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"volume": 516.1731408761332,
"volume_molar": 5.5508344837274715,
"formula_full": "Mg4 H24 C4 O24",
"formula_reduced": "MgH6CO6",
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{
"id": "mp-1189636",
"created_at": "2022-09-04T14:39:09.733485Z",
"structure_string": "Nd2 Mg2 Ni8 H8\n1.0\n5.051578 0.000000 0.000000\n0.000000 5.470010 0.000000\n0.000000 0.000000 7.329205\nNd Mg Ni H\n2 2 8 8\ndirect\n0.500000 0.701699 0.501574 Nd\n0.000000 0.298301 0.001574 Nd\n0.500000 0.181739 0.723345 Mg\n0.000000 0.818261 0.223345 Mg\n0.500000 0.550941 0.121999 Ni\n0.000000 0.449059 0.621999 Ni\n0.500000 0.007019 0.104088 Ni\n0.000000 0.992981 0.604088 Ni\n0.255957 0.771312 0.879044 Ni\n0.744043 0.771312 0.879044 Ni\n0.244043 0.228688 0.379044 Ni\n0.755957 0.228688 0.379044 Ni\n0.248446 0.490274 0.257773 H\n0.751554 0.490274 0.257773 H\n0.251554 0.509726 0.757773 H\n0.748446 0.509726 0.757773 H\n0.500000 0.278662 0.011500 H\n0.000000 0.721338 0.511500 H\n0.500000 0.061684 0.324162 H\n0.000000 0.938316 0.824162 H\n",
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{
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