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"results": [
{
"id": "mp-1046198",
"created_at": "2022-09-04T14:42:16.708259Z",
"structure_string": "Ba2 Mg2 Tl2 Sn3 O10\n1.0\n3.951239 0.000000 0.000000\n0.095460 4.049758 0.000000\n1.782586 1.758116 20.290591\nBa Mg Tl Sn O\n2 2 2 3 10\ndirect\n0.158521 0.157319 0.693739 Ba\n0.861437 0.864931 0.330468 Ba\n0.959395 0.962393 0.106034 Mg\n0.068944 0.135626 0.907364 Mg\n0.731527 0.724153 0.561519 Tl\n0.285555 0.270743 0.453170 Tl\n0.425404 0.430417 0.184071 Sn\n0.560592 0.597883 0.823260 Sn\n0.508739 0.589595 0.014626 Sn\n0.942330 0.441817 0.146641 O\n0.381350 0.395860 0.282527 O\n0.440733 0.946357 0.149327 O\n0.722811 0.749189 0.444115 O\n0.532703 0.350816 0.932165 O\n0.460153 0.098165 0.824257 O\n0.644754 0.634468 0.723579 O\n0.035810 0.620704 0.857538 O\n0.238205 0.127709 0.568493 O\n0.014039 0.891730 0.006143 O\n",
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{
"id": "mp-1201929",
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"structure_string": "Ba4 La4 Sb8 Se24\n1.0\n15.461370 0.000000 0.000000\n0.000000 4.430273 0.000000\n0.000000 0.838263 17.081088\nBa La Sb Se\n4 4 8 24\ndirect\n0.290652 0.738600 0.672238 Ba\n0.790652 0.261400 0.827762 Ba\n0.709348 0.261400 0.327762 Ba\n0.209348 0.738600 0.172238 Ba\n0.126926 0.706201 0.906985 La\n0.626926 0.293799 0.593015 La\n0.873074 0.293799 0.093015 La\n0.373074 0.706201 0.406985 La\n0.369522 0.296330 0.973496 Sb\n0.869522 0.703670 0.526504 Sb\n0.630478 0.703670 0.026504 Sb\n0.130478 0.296330 0.473496 Sb\n0.027056 0.269236 0.696710 Sb\n0.527056 0.730764 0.803290 Sb\n0.972944 0.730764 0.303290 Sb\n0.472944 0.269236 0.196710 Sb\n0.987242 0.174408 0.941514 Se\n0.487242 0.825592 0.558486 Se\n0.012758 0.825592 0.058486 Se\n0.512758 0.174408 0.441514 Se\n0.328655 0.750743 0.872487 Se\n0.828655 0.249257 0.627513 Se\n0.671345 0.249257 0.127513 Se\n0.171345 0.750743 0.372487 Se\n0.207148 0.232688 0.021747 Se\n0.707148 0.767312 0.478253 Se\n0.792852 0.767312 0.978253 Se\n0.292852 0.232688 0.521747 Se\n0.587132 0.300968 0.910724 Se\n0.087132 0.699032 0.589276 Se\n0.412868 0.699032 0.089276 Se\n0.912868 0.300968 0.410724 Se\n0.174218 0.221775 0.779835 Se\n0.674218 0.778225 0.720165 Se\n0.825782 0.778225 0.220165 Se\n0.325782 0.221775 0.279835 Se\n0.968000 0.671559 0.795346 Se\n0.468000 0.328441 0.704654 Se\n0.032000 0.328441 0.204654 Se\n0.532000 0.671559 0.295346 Se\n",
"nsites": 40,
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"density": 5.64012097170638,
"density_atomic": 0.03418739415196427,
"volume": 1170.0219040444695,
"volume_molar": 17.61509149609752,
"formula_full": "Ba4 La4 Sb8 Se24",
"formula_reduced": "BaLa(SbSe3)2",
"formula_anonymous": "ABC2D6",
"energy": -199.5327842,
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"spacegroup": 14
},
{
"id": "mp-1147748",
"created_at": "2022-09-04T14:42:16.457567Z",
"structure_string": "Ti1 Cu1 O3\n1.0\n4.013939 0.000000 0.000000\n0.000000 4.013939 0.000000\n0.000000 0.000000 3.777672\nTi Cu O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 4.349127551713586,
"density_atomic": 0.0821493668847122,
"volume": 60.86474174556893,
"volume_molar": 7.330720842257284,
"formula_full": "Ti1 Cu1 O3",
"formula_reduced": "TiCuO3",
"formula_anonymous": "ABC3",
"energy": -37.98210425,
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"updated_at": "2021-11-28T01:35:41.449000Z",
"spacegroup": 123
},
{
"id": "mp-676881",
"created_at": "2022-09-04T14:42:16.461340Z",
"structure_string": "Ho8 Zr6 O24\n1.0\n6.405281 0.000000 0.000000\n-1.043350 6.372916 0.000000\n-2.107008 -2.416726 12.468746\nHo Zr O\n8 6 24\ndirect\n0.389488 0.863337 0.096676 Ho\n0.311581 0.609503 0.819092 Ho\n0.299301 0.610168 0.319073 Ho\n0.859731 0.692158 0.446740 Ho\n0.688419 0.390497 0.180908 Ho\n0.140269 0.307842 0.553260 Ho\n0.610512 0.136663 0.903324 Ho\n0.700699 0.389832 0.680927 Ho\n0.992094 0.993406 0.247168 Zr\n0.391578 0.855942 0.593000 Zr\n0.007906 0.006594 0.752832 Zr\n0.855024 0.676841 0.946224 Zr\n0.144976 0.323159 0.053776 Zr\n0.608422 0.144058 0.407000 Zr\n0.320305 0.943949 0.788501 O\n0.036788 0.894025 0.089024 O\n0.317711 0.961034 0.297070 O\n0.075599 0.920317 0.594297 O\n0.589282 0.818548 0.963290 O\n0.923039 0.692847 0.791437 O\n0.173808 0.575083 0.965616 O\n0.568001 0.829804 0.463347 O\n0.407300 0.566320 0.158050 O\n0.923234 0.681644 0.277923 O\n0.185171 0.592308 0.469211 O\n0.592700 0.433680 0.841950 O\n0.426234 0.583539 0.658585 O\n0.826192 0.424917 0.034384 O\n0.076961 0.307153 0.208563 O\n0.573766 0.416461 0.341415 O\n0.410718 0.181452 0.036710 O\n0.814829 0.407692 0.530789 O\n0.076766 0.318356 0.722077 O\n0.431999 0.170196 0.536653 O\n0.963212 0.105975 0.910976 O\n0.679695 0.056051 0.211499 O\n0.924401 0.079683 0.405703 O\n0.682289 0.038966 0.702930 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ho",
"Zr",
"O"
],
"chemical_system": "Ho-O-Zr",
"density": 7.343134329345058,
"density_atomic": 0.07465939002529123,
"volume": 508.9781739058853,
"volume_molar": 8.066153176392106,
"formula_full": "Ho8 Zr6 O24",
"formula_reduced": "Ho4Zr3O12",
"formula_anonymous": "A3B4C12",
"energy": -356.89366694,
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"updated_at": "2021-11-28T01:35:45.688000Z",
"spacegroup": 2
},
{
"id": "mp-773197",
"created_at": "2022-09-04T14:42:16.463119Z",
"structure_string": "Li4 Cr8 O26\n1.0\n3.419697 6.837800 0.000000\n-3.419697 6.837800 0.000000\n0.000000 4.537312 13.305655\nLi Cr O\n4 8 26\ndirect\n0.729610 0.734413 0.909888 Li\n0.265587 0.270390 0.590112 Li\n0.734413 0.729610 0.409888 Li\n0.270390 0.265587 0.090112 Li\n0.845219 0.133074 0.866463 Cr\n0.133074 0.845219 0.366463 Cr\n0.225644 0.233395 0.842633 Cr\n0.766605 0.774356 0.657367 Cr\n0.233395 0.225644 0.342633 Cr\n0.774356 0.766605 0.157367 Cr\n0.866926 0.154781 0.633537 Cr\n0.154781 0.866926 0.133537 Cr\n0.676013 0.290858 0.949014 O\n0.875785 0.897217 0.900172 O\n0.290858 0.676013 0.449014 O\n0.915284 0.897364 0.649133 O\n0.048712 0.449376 0.899261 O\n0.443377 0.066247 0.899058 O\n0.292065 0.303571 0.723994 O\n0.897217 0.875785 0.400172 O\n0.897364 0.915284 0.149133 O\n0.696429 0.707935 0.776006 O\n0.933753 0.556623 0.600942 O\n0.550624 0.951288 0.600739 O\n0.449376 0.048712 0.399261 O\n0.066247 0.443377 0.399058 O\n0.303571 0.292065 0.223994 O\n0.102636 0.084716 0.850867 O\n0.102783 0.124215 0.599828 O\n0.707935 0.696429 0.276006 O\n0.556623 0.933753 0.100942 O\n0.951288 0.550624 0.100739 O\n0.741657 0.258343 0.750000 O\n0.084716 0.102636 0.350867 O\n0.709142 0.323987 0.550986 O\n0.124215 0.102783 0.099828 O\n0.258343 0.741657 0.250000 O\n0.323987 0.709142 0.050986 O\n",
"nsites": 38,
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"elements": [
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"Cr",
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],
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"density": 2.294216704456642,
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"volume": 622.257694338458,
"volume_molar": 9.861377432366446,
"formula_full": "Li4 Cr8 O26",
"formula_reduced": "Li2Cr4O13",
"formula_anonymous": "A2B4C13",
"energy": -277.99427971,
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"spacegroup": 15
},
{
"id": "mp-559825",
"created_at": "2022-09-04T14:42:16.466170Z",
"structure_string": "Zr2 Mo4 O16\n1.0\n4.037964 5.817263 0.000000\n-4.037964 5.817263 0.000000\n0.000000 4.084475 6.426929\nZr Mo O\n2 4 16\ndirect\n0.978995 0.021005 0.750000 Zr\n0.021005 0.978995 0.250000 Zr\n0.494744 0.936528 0.740703 Mo\n0.063472 0.505256 0.759297 Mo\n0.505256 0.063472 0.259297 Mo\n0.936528 0.494744 0.240703 Mo\n0.666896 0.590799 0.332145 O\n0.652112 0.050525 0.788816 O\n0.792674 0.021940 0.078047 O\n0.050525 0.652112 0.288816 O\n0.316795 0.990603 0.562384 O\n0.021940 0.792674 0.578047 O\n0.409201 0.333104 0.167855 O\n0.009397 0.683205 0.937616 O\n0.978060 0.207326 0.421953 O\n0.990603 0.316795 0.062384 O\n0.347888 0.949475 0.211184 O\n0.207326 0.978060 0.921953 O\n0.949475 0.347888 0.711184 O\n0.590799 0.666896 0.832145 O\n0.683205 0.009397 0.437616 O\n0.333104 0.409201 0.667855 O\n",
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"formula_full": "Zr2 Mo4 O16",
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"spacegroup": 15
},
{
"id": "mp-20198",
"created_at": "2022-09-04T14:42:16.642912Z",
"structure_string": "Ca2 Ir2 O6\n1.0\n1.394572 -5.408472 0.000000\n1.394572 5.408472 0.000000\n0.000000 0.000000 7.496320\nCa Ir O\n2 2 6\ndirect\n0.778240 0.221760 0.750000 Ca\n0.221760 0.778240 0.250000 Ca\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n0.645516 0.354484 0.496022 O\n0.354484 0.645516 0.503978 O\n0.354484 0.645516 0.996022 O\n0.645516 0.354484 0.003978 O\n0.497767 0.502233 0.750000 O\n0.502233 0.497767 0.250000 O\n",
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"formula_full": "Ca2 Ir2 O6",
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},
{
"id": "mp-1199778",
"created_at": "2022-09-04T14:42:16.474632Z",
"structure_string": "Mg8 Si8 O24\n1.0\n0.000000 0.000000 -5.385009\n0.000000 -8.832554 0.000000\n-9.393232 0.000000 0.000000\nMg Si O\n8 8 24\ndirect\n0.761740 0.486968 0.997077 Mg\n0.238260 0.513032 0.497077 Mg\n0.738260 0.986968 0.497077 Mg\n0.261740 0.013032 0.997077 Mg\n0.264238 0.651054 0.001035 Mg\n0.735762 0.348946 0.501035 Mg\n0.235762 0.151054 0.501035 Mg\n0.764238 0.848946 0.001035 Mg\n0.570662 0.657831 0.708373 Si\n0.429338 0.342169 0.208373 Si\n0.929338 0.157831 0.208373 Si\n0.070662 0.842169 0.708373 Si\n0.568077 0.159609 0.789783 Si\n0.431923 0.840391 0.289783 Si\n0.931923 0.659609 0.289783 Si\n0.068077 0.340391 0.789783 Si\n0.586691 0.654865 0.881920 O\n0.413309 0.345135 0.381920 O\n0.913309 0.154865 0.381920 O\n0.086691 0.845135 0.881920 O\n0.313873 0.744789 0.650563 O\n0.686127 0.255211 0.150563 O\n0.186127 0.244789 0.150563 O\n0.813873 0.755211 0.650563 O\n0.546617 0.499457 0.624441 O\n0.453383 0.500543 0.124441 O\n0.953383 0.999457 0.124441 O\n0.046617 0.000543 0.624441 O\n0.568001 0.155031 0.616175 O\n0.431999 0.844969 0.116175 O\n0.931999 0.655031 0.116175 O\n0.068001 0.344969 0.616175 O\n0.286744 0.219812 0.845299 O\n0.713256 0.780188 0.345299 O\n0.213256 0.719812 0.345299 O\n0.786744 0.280188 0.845299 O\n0.582767 0.003904 0.877935 O\n0.417233 0.996096 0.377935 O\n0.917233 0.503904 0.377935 O\n0.082767 0.496096 0.877935 O\n",
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},
{
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