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{
"id": "mp-1226320",
"created_at": "2022-09-04T14:48:07.664041Z",
"structure_string": "Cr2 Te1 Se1\n1.0\n1.980695 -3.430664 0.000000\n1.980695 3.430664 0.000000\n0.000000 0.000000 6.337775\nCr Te Se\n2 1 1\ndirect\n0.666667 0.333333 0.237746 Cr\n0.666667 0.333333 0.762254 Cr\n0.000000 0.000000 0.500000 Te\n0.333333 0.666667 0.000000 Se\n",
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{
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"structure_string": "Li8 Fe5 O10\n1.0\n5.439789 0.000000 0.000000\n-2.687864 6.215993 0.000000\n-1.779386 -0.836220 7.784582\nLi Fe O\n8 5 10\ndirect\n0.702178 0.141833 0.968822 Li\n0.506808 0.952827 0.343059 Li\n0.297822 0.858167 0.031178 Li\n0.493192 0.047173 0.656941 Li\n0.074152 0.513174 0.165582 Li\n0.113921 0.675679 0.451078 Li\n0.886079 0.324321 0.548922 Li\n0.925848 0.486826 0.834418 Li\n0.703365 0.700018 0.098149 Fe\n0.296635 0.299982 0.901851 Fe\n0.500000 0.500000 0.500000 Fe\n0.091112 0.098876 0.303824 Fe\n0.908888 0.901124 0.696176 Fe\n0.698832 0.973438 0.163698 O\n0.699785 0.432754 0.004003 O\n0.480714 0.215832 0.456992 O\n0.096307 0.811875 0.224923 O\n0.300215 0.567246 0.995997 O\n0.301168 0.026562 0.836302 O\n0.519286 0.784168 0.543008 O\n0.123808 0.393372 0.386289 O\n0.903693 0.188125 0.775077 O\n0.876192 0.606628 0.613711 O\n",
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"formula_full": "Li8 Fe5 O10",
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{
"id": "mp-17918",
"created_at": "2022-09-04T14:48:07.676181Z",
"structure_string": "Ba8 Sn4 S12 F8\n1.0\n6.307652 0.000000 0.000000\n0.000000 6.434909 0.000000\n0.000000 0.000000 19.595414\nBa Sn S F\n8 4 12 8\ndirect\n0.247259 0.497633 0.423102 Ba\n0.747259 0.002367 0.076898 Ba\n0.252741 0.997633 0.576898 Ba\n0.752741 0.502367 0.923102 Ba\n0.752741 0.502367 0.576898 Ba\n0.252741 0.997633 0.923102 Ba\n0.747259 0.002367 0.423102 Ba\n0.247259 0.497633 0.076898 Ba\n0.157420 0.584822 0.750000 Sn\n0.657420 0.915178 0.750000 Sn\n0.342580 0.084822 0.250000 Sn\n0.842580 0.415178 0.250000 Sn\n0.744725 0.515573 0.137907 S\n0.763456 0.542231 0.750000 S\n0.736544 0.042231 0.250000 S\n0.236544 0.457769 0.250000 S\n0.244725 0.984427 0.362093 S\n0.755275 0.015573 0.862093 S\n0.255275 0.484427 0.637907 S\n0.255275 0.484427 0.862093 S\n0.744725 0.515573 0.362093 S\n0.244725 0.984427 0.137907 S\n0.263456 0.957769 0.750000 S\n0.755275 0.015573 0.637907 S\n0.499121 0.252472 0.999244 F\n0.999121 0.247528 0.500756 F\n0.500879 0.747528 0.499244 F\n0.499121 0.252472 0.500756 F\n0.999121 0.247528 0.999244 F\n0.000879 0.752472 0.499244 F\n0.500879 0.747528 0.000756 F\n0.000879 0.752472 0.000756 F\n",
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"volume": 795.3615239057567,
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"formula_full": "Ba8 Sn4 S12 F8",
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"formula_anonymous": "AB2C2D3",
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{
"id": "mp-1029322",
"created_at": "2022-09-04T14:48:07.677368Z",
"structure_string": "Te6 Mo2 W2 S2\n1.0\n1.726035 -2.989580 0.000000\n1.726035 2.989580 0.000000\n0.000000 0.000000 39.448007\nTe Mo W S\n6 2 2 2\ndirect\n0.000000 0.000000 0.329020 Te\n0.333333 0.666667 0.046941 Te\n0.333333 0.666667 0.422752 Te\n0.333333 0.666667 0.140858 Te\n0.333333 0.666667 0.516672 Te\n0.000000 0.000000 0.234622 Te\n0.000000 0.000000 0.093858 Mo\n0.000000 0.000000 0.469679 Mo\n0.333333 0.666667 0.281773 W\n0.333333 0.666667 0.657519 W\n0.000000 0.000000 0.695341 S\n0.000000 0.000000 0.619714 S\n",
"nsites": 12,
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"density_atomic": 0.029475854656293987,
"volume": 407.1128772999848,
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"formula_full": "Te6 Mo2 W2 S2",
"formula_reduced": "Te3MoWS",
"formula_anonymous": "ABCD3",
"energy": -81.86541041,
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"spacegroup": 156
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{
"id": "mp-1007693",
"created_at": "2022-09-04T14:48:07.677795Z",
"structure_string": "Hf1 Os3\n1.0\n3.973561 0.000000 0.000000\n0.000000 3.973561 0.000000\n0.000000 0.000000 3.973561\nHf Os\n1 3\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.000000 Os\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n",
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"formula_full": "Hf1 Os3",
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{
"id": "mp-673",
"created_at": "2022-09-04T14:48:07.685542Z",
"structure_string": "Ho2 Ni4\n1.0\n0.000000 3.565129 3.565129\n3.565129 0.000000 3.565129\n3.565129 3.565129 0.000000\nHo Ni\n2 4\ndirect\n0.750000 0.750000 0.750000 Ho\n0.500000 0.500000 0.500000 Ho\n0.125000 0.125000 0.625000 Ni\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.125000 Ni\n0.625000 0.125000 0.125000 Ni\n",
"nsites": 6,
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"elements": [
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"density": 10.345716317364552,
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"volume": 90.6266115461053,
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"formula_full": "Ho2 Ni4",
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"energy": -35.07188474,
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{
"id": "mp-1195366",
"created_at": "2022-09-04T14:48:07.687196Z",
"structure_string": "Cu8 Pb16 Cl24 O16\n1.0\n-6.927805 6.927805 7.206688\n6.927805 -6.927805 7.206688\n6.927805 6.927805 -7.206688\nCu Pb Cl O\n8 16 24 16\ndirect\n0.908008 0.591992 0.000000 Cu\n0.408008 0.408008 0.316015 Cu\n0.841992 0.658008 0.500000 Cu\n0.341992 0.841992 0.183985 Cu\n0.091992 0.091992 0.683985 Cu\n0.591992 0.908008 0.000000 Cu\n0.658008 0.158008 0.816015 Cu\n0.158008 0.341992 0.500000 Cu\n0.076877 0.576090 0.318432 Pb\n0.576877 0.258445 0.500787 Pb\n0.826090 0.826877 0.818432 Pb\n0.326090 0.507658 0.999213 Pb\n0.673123 0.673910 0.181568 Pb\n0.173123 0.991555 0.999213 Pb\n0.923910 0.423123 0.681568 Pb\n0.423910 0.742342 0.500787 Pb\n0.757658 0.076090 0.499213 Pb\n0.257658 0.758445 0.681568 Pb\n0.508445 0.326877 0.000787 Pb\n0.008445 0.007658 0.181568 Pb\n0.992342 0.173910 0.000787 Pb\n0.492342 0.491555 0.818432 Pb\n0.241555 0.923123 0.499213 Pb\n0.741555 0.242342 0.318432 Pb\n0.856820 0.375000 0.981820 Cl\n0.356820 0.375000 0.481820 Cl\n0.625000 0.606820 0.481820 Cl\n0.125000 0.643180 0.018180 Cl\n0.893180 0.875000 0.518180 Cl\n0.393180 0.875000 0.018180 Cl\n0.625000 0.106820 0.981820 Cl\n0.125000 0.143180 0.518180 Cl\n0.954230 0.749057 0.204751 Cl\n0.454230 0.249479 0.205173 Cl\n0.999057 0.704230 0.704751 Cl\n0.499057 0.794306 0.294827 Cl\n0.795770 0.500943 0.295249 Cl\n0.295770 0.000521 0.294827 Cl\n0.750943 0.545770 0.795249 Cl\n0.250943 0.455694 0.205173 Cl\n0.044306 0.249057 0.794827 Cl\n0.544306 0.749479 0.795249 Cl\n0.499479 0.204230 0.705173 Cl\n0.999479 0.294306 0.295249 Cl\n0.705694 0.000943 0.705173 Cl\n0.205694 0.500521 0.704751 Cl\n0.250521 0.045770 0.794827 Cl\n0.750521 0.955694 0.204751 Cl\n0.103070 0.749264 0.499556 O\n0.603070 0.103515 0.353806 O\n0.999264 0.853070 0.999556 O\n0.499264 0.499708 0.146194 O\n0.646930 0.500736 0.000444 O\n0.146930 0.146485 0.146194 O\n0.750736 0.396930 0.500444 O\n0.250736 0.750292 0.353806 O\n0.749708 0.249264 0.646194 O\n0.249708 0.603515 0.500444 O\n0.353515 0.353070 0.853806 O\n0.853515 0.999708 0.000444 O\n0.000292 0.000736 0.853806 O\n0.500292 0.646485 0.999556 O\n0.396485 0.896930 0.646194 O\n0.896485 0.250292 0.499556 O\n",
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"formula_full": "Cu8 Pb16 Cl24 O16",
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{
"id": "mp-556953",
"created_at": "2022-09-04T14:48:07.688416Z",
"structure_string": "Rb2 P2 S6\n1.0\n-3.602223 4.513649 4.739247\n3.602223 -4.513649 4.739247\n3.602223 4.513649 -4.739247\nRb P S\n2 2 6\ndirect\n0.741725 0.500000 0.241725 Rb\n0.258275 0.500000 0.758275 Rb\n0.343011 0.843011 0.500000 P\n0.656989 0.156989 0.500000 P\n0.326236 0.000000 0.326236 S\n0.235689 0.499754 0.264065 S\n0.764311 0.028376 0.264065 S\n0.673764 0.000000 0.673764 S\n0.235689 0.971624 0.735935 S\n0.764311 0.500246 0.735935 S\n",
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"volume": 308.22489516237584,
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"formula_full": "Rb2 P2 S6",
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{
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"created_at": "2022-09-04T14:48:07.689103Z",
"structure_string": "Hf2 Zn1 Ir1\n1.0\n-5.221009 5.756023 8.006076\n5.221009 -5.756023 8.006076\n5.221009 5.756023 -8.006076\nHf Zn Ir\n2 1 1\ndirect\n0.000000 0.278253 0.278253 Hf\n0.000000 0.721747 0.721747 Hf\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Ir\n",
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{
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"structure_string": "La1 Sb1\n1.0\n0.000000 3.279540 3.279540\n3.279540 0.000000 3.279540\n3.279540 3.279540 0.000000\nLa Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Sb\n",
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{
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"structure_string": "Li2 Ga1 Hg1\n1.0\n-5.460114 5.573614 7.705546\n5.460114 -5.573614 7.705546\n5.460114 5.573614 -7.705546\nLi Ga Hg\n2 1 1\ndirect\n0.244165 0.000000 0.244165 Li\n0.755835 0.000000 0.755835 Li\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Hg\n",
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{
"id": "mp-1209852",
"created_at": "2022-09-04T14:48:07.693339Z",
"structure_string": "Nd3 As6 Pd9\n1.0\n0.000000 -4.154968 0.000000\n-7.991631 2.077483 2.602072\n0.002776 0.000000 -10.089344\nNd As Pd\n3 6 9\ndirect\n0.845187 0.690374 0.298974 Nd\n0.154813 0.309626 0.701026 Nd\n0.000000 0.000000 0.000000 Nd\n0.800817 0.601635 0.868330 As\n0.199183 0.398365 0.131670 As\n0.539176 0.078352 0.786080 As\n0.460824 0.921648 0.213920 As\n0.636003 0.272007 0.453895 As\n0.363997 0.727993 0.546105 As\n0.957091 0.914182 0.668678 Pd\n0.042909 0.085818 0.331322 Pd\n0.778904 0.557808 0.609223 Pd\n0.221096 0.442192 0.390777 Pd\n0.377845 0.755690 0.800940 Pd\n0.622155 0.244310 0.199060 Pd\n0.500000 0.000000 0.500000 Pd\n0.680279 0.360558 0.967187 Pd\n0.319721 0.639442 0.032813 Pd\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Nd",
"As",
"Pd"
],
"chemical_system": "As-Nd-Pd",
"density": 9.121120548245239,
"density_atomic": 0.053733530660492704,
"volume": 334.9863628677281,
"volume_molar": 11.207416832610532,
"formula_full": "Nd3 As6 Pd9",
"formula_reduced": "NdAs2Pd3",
"formula_anonymous": "AB2C3",
"energy": -103.79146995,
"energy_per_atom": -5.766192775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.79146995,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.193000Z",
"spacegroup": 12
}
]
}