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{
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"results": [
{
"id": "mp-567478",
"created_at": "2022-09-04T14:41:53.797243Z",
"structure_string": "Mn4 Sb4 Se8 Br4\n1.0\n3.983781 0.000000 0.000000\n0.000000 10.102985 0.000000\n0.000000 0.000000 13.014893\nMn Sb Se Br\n4 4 8 4\ndirect\n0.750000 0.992654 0.262844 Mn\n0.750000 0.492654 0.237156 Mn\n0.250000 0.507346 0.762844 Mn\n0.250000 0.007346 0.737156 Mn\n0.250000 0.314679 0.462061 Sb\n0.750000 0.185321 0.962061 Sb\n0.250000 0.814679 0.037939 Sb\n0.750000 0.685321 0.537939 Sb\n0.250000 0.054024 0.119319 Se\n0.750000 0.751666 0.176524 Se\n0.750000 0.251666 0.323476 Se\n0.250000 0.748334 0.676524 Se\n0.750000 0.445976 0.619319 Se\n0.250000 0.248334 0.823476 Se\n0.250000 0.554024 0.380681 Se\n0.750000 0.945976 0.880681 Se\n0.250000 0.930946 0.387286 Br\n0.750000 0.569054 0.887286 Br\n0.250000 0.430946 0.112714 Br\n0.750000 0.069054 0.612714 Br\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Sb",
"Se",
"Br"
],
"chemical_system": "Br-Mn-Sb-Se",
"density": 5.256188778031776,
"density_atomic": 0.03818073016282949,
"volume": 523.8244505724729,
"volume_molar": 15.772722874385472,
"formula_full": "Mn4 Sb4 Se8 Br4",
"formula_reduced": "MnSbSe2Br",
"formula_anonymous": "ABCD2",
"energy": -102.65575858000004,
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"updated_at": "2021-11-28T01:35:36.175000Z",
"spacegroup": 62
},
{
"id": "mp-851103",
"created_at": "2022-09-04T14:41:53.808039Z",
"structure_string": "Li4 V4 P8 H8 O32\n1.0\n8.375661 5.105872 0.000000\n-8.375661 5.105872 0.000000\n0.000000 4.802568 7.170987\nLi V P H O\n4 4 8 8 32\ndirect\n0.354974 0.560073 0.032630 Li\n0.560073 0.354973 0.532630 Li\n0.167710 0.877852 0.508563 Li\n0.877852 0.167710 0.008563 Li\n0.873342 0.196548 0.371868 V\n0.418700 0.782514 0.277769 V\n0.196548 0.873342 0.871868 V\n0.782514 0.418700 0.777769 V\n0.171663 0.139135 0.167258 P\n0.025264 0.577109 0.316173 P\n0.139135 0.171663 0.667258 P\n0.588406 0.185609 0.246209 P\n0.577109 0.025264 0.816173 P\n0.185609 0.588406 0.746209 P\n0.648225 0.705535 0.182623 P\n0.705535 0.648225 0.682623 P\n0.452093 0.314691 0.099206 H\n0.243950 0.334749 0.373470 H\n0.314691 0.452093 0.599206 H\n0.334749 0.243950 0.873470 H\n0.814974 0.638694 0.244621 H\n0.912863 0.862587 0.410120 H\n0.638694 0.814974 0.744621 H\n0.862587 0.912863 0.910120 H\n0.027579 0.168635 0.194043 O\n0.230780 0.127033 0.982228 O\n0.107301 0.969753 0.326728 O\n0.447135 0.997437 0.292251 O\n0.340819 0.310806 0.129743 O\n0.168635 0.027579 0.694043 O\n0.127033 0.230780 0.482228 O\n0.024677 0.691261 0.143107 O\n0.969753 0.107301 0.826728 O\n0.053913 0.442598 0.277444 O\n0.634209 0.321434 0.051125 O\n0.760984 0.195905 0.221523 O\n0.529325 0.233040 0.390243 O\n0.997437 0.447135 0.792251 O\n0.175389 0.699902 0.337469 O\n0.310806 0.340819 0.629743 O\n0.453392 0.583837 0.237204 O\n0.691261 0.024677 0.643107 O\n0.442598 0.053913 0.777444 O\n0.321434 0.634209 0.551125 O\n0.793674 0.776735 0.984567 O\n0.195905 0.760984 0.721523 O\n0.689470 0.597745 0.312018 O\n0.233040 0.529325 0.890243 O\n0.699902 0.175389 0.837469 O\n0.846747 0.473096 0.494252 O\n0.583837 0.453392 0.737204 O\n0.669207 0.865105 0.202651 O\n0.776735 0.793674 0.484567 O\n0.597745 0.689470 0.812018 O\n0.473096 0.846747 0.994252 O\n0.865105 0.669207 0.702651 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.705671292928892,
"density_atomic": 0.09130405833747733,
"volume": 613.3352779677465,
"volume_molar": 6.595698887491957,
"formula_full": "Li4 V4 P8 H8 O32",
"formula_reduced": "LiVP2(HO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -403.6939025,
"energy_per_atom": -7.208819687499999,
"energy_above_hull": null,
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"energy_uncorrected": -374.9099025,
"band_gap": 2.1427,
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"updated_at": "2021-11-28T01:35:31.608000Z",
"spacegroup": 9
},
{
"id": "mp-1027711",
"created_at": "2022-09-04T14:41:53.891944Z",
"structure_string": "Te2 Mo3 W1 Se6\n1.0\n1.690426 -2.927903 0.000000\n1.690426 2.927903 0.000000\n0.000000 0.000000 38.463787\nTe Mo W Se\n2 3 1 6\ndirect\n0.666667 0.333333 0.420809 Te\n0.666667 0.333333 0.518505 Te\n0.333333 0.666667 0.093928 Mo\n0.333333 0.666667 0.469659 Mo\n0.666667 0.333333 0.281789 Mo\n0.666667 0.333333 0.657554 W\n0.333333 0.666667 0.324834 Se\n0.333333 0.666667 0.700729 Se\n0.666667 0.333333 0.050880 Se\n0.666667 0.333333 0.136969 Se\n0.333333 0.666667 0.238747 Se\n0.333333 0.666667 0.614345 Se\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 5.236242916312154,
"density_atomic": 0.03151710806731385,
"volume": 380.7455929766953,
"volume_molar": 19.10752962212772,
"formula_full": "Te2 Mo3 W1 Se6",
"formula_reduced": "Te2Mo3WSe6",
"formula_anonymous": "AB2C3D6",
"energy": -82.70572325,
"energy_per_atom": -6.892143604166667,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.129000Z",
"spacegroup": 156
},
{
"id": "mp-1180746",
"created_at": "2022-09-04T14:41:53.900755Z",
"structure_string": "K2 Mn2 F6\n1.0\n-3.019038 3.019038 4.275632\n3.019038 -3.019038 4.275632\n3.019038 3.019038 -4.275632\nK Mn F\n2 2 6\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.760019 0.260019 0.020037 F\n0.750000 0.750000 0.000000 F\n0.239981 0.739981 0.979963 F\n0.260019 0.239981 0.500000 F\n0.739981 0.760019 0.500000 F\n0.250000 0.250000 0.000000 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Mn",
"F"
],
"chemical_system": "F-K-Mn",
"density": 3.2177279050611136,
"density_atomic": 0.064150867114078,
"volume": 155.8825383017385,
"volume_molar": 9.387465876791605,
"formula_full": "K2 Mn2 F6",
"formula_reduced": "KMnF3",
"formula_anonymous": "ABC3",
"energy": -62.209773690000006,
"energy_per_atom": -6.220977369000001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -56.10177369,
"band_gap": 1.7405,
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"total_magnetization": 9.999986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.226000Z",
"spacegroup": 140
},
{
"id": "mp-1032686",
"created_at": "2022-09-04T14:41:53.927516Z",
"structure_string": "Mg6 Mn1 Cr1 O8\n1.0\n8.512486 0.000000 0.000000\n0.000000 4.375210 0.000000\n0.000000 0.000000 4.375210\nMg Mn Cr O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250793 0.000000 0.500000 Mg\n0.749207 0.000000 0.500000 Mg\n0.250793 0.500000 0.000000 Mg\n0.749207 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Cr\n0.258201 0.000000 0.000000 O\n0.741799 0.000000 0.000000 O\n0.249793 0.500000 0.500000 O\n0.750207 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-Mn-O",
"density": 3.880122632912566,
"density_atomic": 0.09818966221632217,
"volume": 162.94994441217565,
"volume_molar": 6.133171888026857,
"formula_full": "Mg6 Mn1 Cr1 O8",
"formula_reduced": "Mg6MnCrO8",
"formula_anonymous": "ABC6D8",
"energy": -111.53004288,
"energy_per_atom": -6.97062768,
"energy_above_hull": null,
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"energy_uncorrected": -102.36704288,
"band_gap": 1.6592000000000002,
"is_gap_direct": true,
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"total_magnetization": 8.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.329000Z",
"spacegroup": 123
},
{
"id": "mp-1174539",
"created_at": "2022-09-04T14:41:53.928705Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.108189 0.000000 0.000000\n1.669548 5.599688 0.000000\n1.603622 1.063847 7.459782\nLi Mn Co O\n7 2 3 12\ndirect\n0.497256 0.665891 0.836443 Li\n0.505370 0.832597 0.164467 Li\n0.502744 0.334109 0.163557 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.494630 0.167403 0.835533 Li\n0.000000 0.500000 0.000000 Li\n0.007832 0.830381 0.668838 Mn\n0.992168 0.169619 0.331162 Mn\n0.000000 0.000000 0.000000 Co\n0.000871 0.334712 0.678571 Co\n0.999129 0.665288 0.321429 Co\n0.785188 0.669799 0.583101 O\n0.784066 0.842845 0.901876 O\n0.776359 0.312991 0.905098 O\n0.759179 0.485135 0.260811 O\n0.758983 0.007244 0.259397 O\n0.780108 0.151821 0.575378 O\n0.223641 0.687009 0.094902 O\n0.219892 0.848179 0.424622 O\n0.214812 0.330201 0.416899 O\n0.240821 0.514865 0.739189 O\n0.241017 0.992756 0.740603 O\n0.215934 0.157155 0.098124 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.103111057569392,
"density_atomic": 0.11247456395350397,
"volume": 213.38157852224612,
"volume_molar": 5.354224589383162,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -157.96029465,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:30.482000Z",
"spacegroup": 2
},
{
"id": "mp-1026891",
"created_at": "2022-09-04T14:41:53.934948Z",
"structure_string": "Sr1 Mg14 Cu1\n1.0\n6.575102 0.162584 0.000000\n-3.146749 5.450329 0.000000\n0.000000 0.000000 10.380612\nSr Mg Cu\n1 14 1\ndirect\n0.124505 0.812252 0.125000 Sr\n0.162409 0.331204 0.625000 Mg\n0.169257 0.834628 0.625000 Mg\n0.620437 0.320963 0.125000 Mg\n0.665864 0.327883 0.625000 Mg\n0.620437 0.799473 0.125000 Mg\n0.665864 0.837980 0.625000 Mg\n0.344495 0.177296 0.381477 Mg\n0.344495 0.177296 0.868523 Mg\n0.344495 0.667200 0.381477 Mg\n0.344495 0.667200 0.868523 Mg\n0.864495 0.182248 0.344390 Mg\n0.864495 0.182248 0.905610 Mg\n0.826288 0.663145 0.392610 Mg\n0.826288 0.663145 0.857390 Mg\n0.211683 0.355841 0.125000 Cu\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mg",
"Cu"
],
"chemical_system": "Cu-Mg-Sr",
"density": 2.1627764367115287,
"density_atomic": 0.04240485154132482,
"volume": 377.3153169610207,
"volume_molar": 14.201537185270512,
"formula_full": "Sr1 Mg14 Cu1",
"formula_reduced": "SrMg14Cu",
"formula_anonymous": "ABC14",
"energy": -27.35705322,
"energy_per_atom": -1.70981582625,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:33.202000Z",
"spacegroup": 38
},
{
"id": "mp-1235569",
"created_at": "2022-09-04T14:41:53.810676Z",
"structure_string": "K2 Li1 H2 Se2 O6\n1.0\n4.969811 0.589220 -1.881358\n-0.107602 5.640438 -2.254264\n-0.047374 0.048367 8.367306\nK Li H Se O\n2 1 2 2 6\ndirect\n0.245416 0.596357 0.118830 K\n0.679506 0.382400 0.786027 K\n0.782358 0.791590 0.323686 Li\n0.204735 0.073478 0.049854 H\n0.661660 0.914928 0.055925 H\n0.055651 0.245181 0.375642 Se\n0.154624 0.840235 0.735374 Se\n0.144038 0.110548 0.931827 O\n0.699662 0.764249 0.079771 O\n0.879609 0.444214 0.264678 O\n0.058774 0.627947 0.779545 O\n0.284447 0.077581 0.265463 O\n0.887019 0.938582 0.585229 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
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"Li",
"H",
"Se",
"O"
],
"chemical_system": "H-K-Li-O-Se",
"density": 2.408054648032104,
"density_atomic": 0.05527353300503392,
"volume": 235.1939399063934,
"volume_molar": 10.895161630886788,
"formula_full": "K2 Li1 H2 Se2 O6",
"formula_reduced": "K2LiH2(SeO3)2",
"formula_anonymous": "AB2C2D2E6",
"energy": -67.05356888,
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"updated_at": "2021-11-28T01:35:31.936000Z",
"spacegroup": 1
},
{
"id": "mp-1210744",
"created_at": "2022-09-04T14:41:53.818523Z",
"structure_string": "Mn2 V2 Pb1 O10\n1.0\n-4.216641 -2.994512 2.177554\n4.216641 -2.994512 -2.177554\n4.425870 2.994512 5.872197\nMn V Pb O\n2 2 1 10\ndirect\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.808954 0.425268 0.234222 V\n0.191046 0.574732 0.765778 V\n0.000000 0.000000 0.000000 Pb\n0.403497 0.180950 0.584447 O\n0.596503 0.819050 0.415553 O\n0.059920 0.324329 0.384249 O\n0.940080 0.675671 0.615751 O\n0.960136 0.782159 0.269555 O\n0.039864 0.217841 0.730445 O\n0.512604 0.690581 0.730445 O\n0.487396 0.309419 0.269555 O\n0.271625 0.711911 0.983536 O\n0.728375 0.288089 0.016464 O\n",
"nsites": 15,
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"elements": [
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"O"
],
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"volume": 206.0135471848884,
"volume_molar": 8.270950530761999,
"formula_full": "Mn2 V2 Pb1 O10",
"formula_reduced": "Mn2V2PbO10",
"formula_anonymous": "AB2C2D10",
"energy": -118.88720405,
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"updated_at": "2021-11-28T01:35:30.913000Z",
"spacegroup": 12
},
{
"id": "mp-1368521",
"created_at": "2022-09-04T14:41:53.820212Z",
"structure_string": "Ta2 Zn4 Sn2 O12\n1.0\n7.899177 0.000000 0.000000\n0.000000 5.490908 0.000000\n0.000000 0.189391 5.492327\nTa Zn Sn O\n2 4 2 12\ndirect\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.750000 0.019703 0.010691 Zn\n0.750000 0.489978 0.527790 Zn\n0.250000 0.510022 0.472210 Zn\n0.250000 0.980297 0.989309 Zn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.434539 0.143845 0.178560 O\n0.570141 0.689963 0.348524 O\n0.565461 0.856155 0.821440 O\n0.070141 0.310037 0.651476 O\n0.250000 0.875142 0.569607 O\n0.429859 0.310037 0.651476 O\n0.929859 0.689963 0.348524 O\n0.065461 0.143845 0.178560 O\n0.750000 0.381337 0.903839 O\n0.934539 0.856155 0.821440 O\n0.250000 0.618663 0.096161 O\n0.750000 0.124858 0.430393 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "O-Sn-Ta-Zn",
"density": 7.339596821459502,
"density_atomic": 0.08395519930460978,
"volume": 238.22229195639406,
"volume_molar": 7.173040871656104,
"formula_full": "Ta2 Zn4 Sn2 O12",
"formula_reduced": "TaZn2SnO6",
"formula_anonymous": "ABC2D6",
"energy": -140.04002042,
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},
{
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"structure_string": "Mg14 Zn1 Cd1 O16\n1.0\n4.316755 0.000000 0.000000\n0.000000 8.604210 0.000000\n0.000000 0.000000 8.625579\nMg Zn Cd O\n14 1 1 16\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.756080 0.000000 Mg\n0.500000 0.243920 0.000000 Mg\n0.500000 0.750999 0.500000 Mg\n0.500000 0.249001 0.500000 Mg\n0.500000 0.000000 0.749229 Mg\n0.500000 0.500000 0.744429 Mg\n0.500000 0.000000 0.250771 Mg\n0.500000 0.500000 0.255571 Mg\n0.000000 0.753132 0.746858 Mg\n0.000000 0.246868 0.746858 Mg\n0.000000 0.753132 0.253142 Mg\n0.000000 0.246868 0.253142 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.741879 O\n0.000000 0.500000 0.734714 O\n0.000000 0.000000 0.258121 O\n0.000000 0.500000 0.265286 O\n0.500000 0.749641 0.751225 O\n0.500000 0.250359 0.751225 O\n0.500000 0.749641 0.248775 O\n0.500000 0.250359 0.248775 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.764123 0.000000 O\n0.000000 0.235877 0.000000 O\n0.000000 0.751782 0.500000 O\n0.000000 0.248218 0.500000 O\n",
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"elements": [
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],
"chemical_system": "Cd-Mg-O-Zn",
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"formula_full": "Mg14 Zn1 Cd1 O16",
"formula_reduced": "Mg14ZnCdO16",
"formula_anonymous": "ABC14D16",
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{
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"created_at": "2022-09-04T14:41:53.839467Z",
"structure_string": "Na3 Sr2 Ti3 Si4 O18\n1.0\n3.581455 9.933700 0.000000\n-3.581455 9.933700 0.000000\n0.000000 0.650789 5.393443\nNa Sr Ti Si O\n3 2 3 4 18\ndirect\n0.758108 0.241892 0.500000 Na\n0.241892 0.758108 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.783590 0.783590 0.739151 Sr\n0.216410 0.216410 0.260849 Sr\n0.649059 0.649059 0.294428 Ti\n0.350941 0.350941 0.705572 Ti\n0.000000 0.000000 0.000000 Ti\n0.641590 0.073987 0.201240 Si\n0.358410 0.926013 0.798760 Si\n0.926013 0.358410 0.798760 Si\n0.073987 0.641590 0.201240 Si\n0.515782 0.133973 0.465512 O\n0.484218 0.866027 0.534488 O\n0.866027 0.484218 0.534488 O\n0.133973 0.515782 0.465512 O\n0.730441 0.148740 0.170215 O\n0.269559 0.851260 0.829785 O\n0.851260 0.269559 0.829785 O\n0.148740 0.730441 0.170215 O\n0.487595 0.865776 0.028578 O\n0.512405 0.134224 0.971422 O\n0.134224 0.512405 0.971422 O\n0.865776 0.487595 0.028578 O\n0.563736 0.563736 0.326727 O\n0.436264 0.436264 0.673273 O\n0.944000 0.944000 0.752067 O\n0.056000 0.056000 0.247933 O\n0.824236 0.824236 0.218755 O\n0.175764 0.175764 0.781245 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
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],
"chemical_system": "Na-O-Si-Sr-Ti",
"density": 3.410253553446552,
"density_atomic": 0.0781726126423417,
"volume": 383.7661168785178,
"volume_molar": 7.703645249203486,
"formula_full": "Na3 Sr2 Ti3 Si4 O18",
"formula_reduced": "Na3Sr2Ti3(Si2O9)2",
"formula_anonymous": "A2B3C3D4E18",
"energy": -236.12764877,
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"updated_at": "2021-11-28T01:35:31.207000Z",
"spacegroup": 12
}
]
}