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{
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{
"id": "mp-1094461",
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"structure_string": "Mg2 Zn4\n1.0\n2.405044 4.408048 0.000000\n-2.405044 4.408048 0.000000\n0.000000 3.239342 4.817644\nMg Zn\n2 4\ndirect\n0.085315 0.914685 0.750000 Mg\n0.914685 0.085315 0.250000 Mg\n0.251816 0.417823 0.238189 Zn\n0.582177 0.748184 0.261811 Zn\n0.417823 0.251816 0.738189 Zn\n0.748184 0.582177 0.761811 Zn\n",
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{
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},
{
"id": "mp-1094236",
"created_at": "2022-09-04T14:41:28.263494Z",
"structure_string": "Mg4 Sn2\n1.0\n1.645238 5.894837 0.000000\n-1.645238 5.894837 0.000000\n0.000000 1.911589 7.416247\nMg Sn\n4 2\ndirect\n0.999907 0.999907 0.000261 Mg\n0.334293 0.334293 0.332443 Mg\n0.665904 0.665904 0.666868 Mg\n0.278147 0.278147 0.944062 Mg\n0.613801 0.613801 0.272298 Sn\n0.941281 0.941281 0.617402 Sn\n",
"nsites": 6,
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"formula_full": "Mg4 Sn2",
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"spacegroup": 8
},
{
"id": "mp-12104",
"created_at": "2022-09-04T14:41:20.301415Z",
"structure_string": "Nb3 Si6\n1.0\n2.408978 -4.172472 0.000000\n2.408978 4.172472 0.000000\n0.000000 0.000000 6.623552\nNb Si\n3 6\ndirect\n0.000000 0.500000 0.333333 Nb\n0.500000 0.500000 0.666667 Nb\n0.500000 0.000000 0.000000 Nb\n0.840774 0.681547 0.000000 Si\n0.159226 0.840774 0.666667 Si\n0.681547 0.840774 0.333333 Si\n0.159226 0.318453 0.000000 Si\n0.840774 0.159226 0.666667 Si\n0.318453 0.159226 0.333333 Si\n",
"nsites": 9,
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"elements": [
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"density": 5.577439820821865,
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"volume": 133.15185177554952,
"volume_molar": 8.90954659830017,
"formula_full": "Nb3 Si6",
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"energy": -67.37300716,
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"spacegroup": 181
},
{
"id": "mp-1213260",
"created_at": "2022-09-04T14:41:20.310706Z",
"structure_string": "Dy8 Fe2\n1.0\n0.000000 5.280853 5.280853\n5.280853 0.000000 5.280853\n5.280853 5.280853 0.000000\nDy Fe\n8 2\ndirect\n0.384489 0.384489 0.384489 Dy\n0.384489 0.384489 0.846533 Dy\n0.384489 0.846533 0.384489 Dy\n0.865511 0.865511 0.403467 Dy\n0.865511 0.865511 0.865511 Dy\n0.846533 0.384489 0.384489 Dy\n0.865511 0.403467 0.865511 Dy\n0.403467 0.865511 0.865511 Dy\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Fe\n",
"nsites": 10,
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"density": 7.958774590707594,
"density_atomic": 0.033951406384486474,
"volume": 294.5386087030943,
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"formula_full": "Dy8 Fe2",
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"formula_anonymous": "AB4",
"energy": -49.58068424,
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"updated_at": "2021-11-28T01:35:30.662000Z",
"spacegroup": 227
},
{
"id": "mp-30025",
"created_at": "2022-09-04T14:41:23.308341Z",
"structure_string": "Dy8 Br16\n1.0\n6.689037 0.000000 0.000000\n0.000000 7.748607 0.000000\n0.000000 0.000000 13.137653\nDy Br\n8 16\ndirect\n0.655628 0.047526 0.097782 Dy\n0.155628 0.952474 0.402218 Dy\n0.844372 0.547526 0.902218 Dy\n0.344372 0.452474 0.597782 Dy\n0.344372 0.952474 0.902218 Dy\n0.844372 0.047526 0.597782 Dy\n0.155628 0.452474 0.097782 Dy\n0.655628 0.547526 0.402218 Dy\n0.022938 0.797501 0.038466 Br\n0.522938 0.202499 0.461534 Br\n0.477062 0.297501 0.961534 Br\n0.977062 0.702499 0.538466 Br\n0.977062 0.202499 0.961534 Br\n0.477062 0.797501 0.538466 Br\n0.522938 0.702499 0.038466 Br\n0.022938 0.297501 0.461534 Br\n0.787061 0.372130 0.209871 Br\n0.287061 0.627870 0.290129 Br\n0.712939 0.872130 0.790129 Br\n0.212939 0.127870 0.709871 Br\n0.212939 0.627870 0.790129 Br\n0.712939 0.372130 0.709871 Br\n0.287061 0.127870 0.209871 Br\n0.787061 0.872130 0.290129 Br\n",
"nsites": 24,
"nelements": 2,
"elements": [
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"Br"
],
"chemical_system": "Br-Dy",
"density": 6.287893106024502,
"density_atomic": 0.03524570663594981,
"volume": 680.9339999306626,
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"formula_full": "Dy8 Br16",
"formula_reduced": "DyBr2",
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"energy": -106.52053099,
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"updated_at": "2021-11-28T01:35:20.629000Z",
"spacegroup": 61
},
{
"id": "mp-1094649",
"created_at": "2022-09-04T14:41:32.777550Z",
"structure_string": "Mg4 Ga2\n1.0\n1.547590 5.714920 0.000000\n-1.547590 5.714920 0.000000\n0.000000 1.478446 7.052404\nMg Ga\n4 2\ndirect\n0.005450 0.005450 0.003528 Mg\n0.336711 0.336711 0.339698 Mg\n0.658754 0.658754 0.654940 Mg\n0.279534 0.279534 0.941221 Mg\n0.616025 0.616025 0.275601 Ga\n0.936858 0.936858 0.618345 Ga\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Ga-Mg",
"density": 3.1502985929528755,
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"volume": 124.74790155290978,
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"formula_full": "Mg4 Ga2",
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"updated_at": "2021-11-28T01:35:26.590000Z",
"spacegroup": 8
},
{
"id": "mp-1358",
"created_at": "2022-09-04T14:41:27.274287Z",
"structure_string": "Dy2 Ir4\n1.0\n0.000000 3.791292 3.791292\n3.791292 0.000000 3.791292\n3.791292 3.791292 0.000000\nDy Ir\n2 4\ndirect\n0.750000 0.750000 0.750000 Dy\n0.500000 0.500000 0.500000 Dy\n0.125000 0.625000 0.125000 Ir\n0.125000 0.125000 0.625000 Ir\n0.625000 0.125000 0.125000 Ir\n0.125000 0.125000 0.125000 Ir\n",
"nsites": 6,
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"elements": [
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],
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"density": 16.665652272795906,
"density_atomic": 0.05505028241726103,
"volume": 108.99126646657672,
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"formula_full": "Dy2 Ir4",
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"updated_at": "2021-11-28T01:35:30.029000Z",
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{
"id": "mp-510417",
"created_at": "2022-09-04T14:41:27.279782Z",
"structure_string": "W8 O24\n1.0\n7.675724 0.000000 0.000000\n0.000000 7.735409 0.000000\n0.000000 0.000000 7.771295\nW O\n8 24\ndirect\n0.250665 0.516273 0.734299 W\n0.249335 0.016273 0.765701 W\n0.749335 0.483727 0.265701 W\n0.750665 0.983727 0.234299 W\n0.249335 0.516273 0.234299 W\n0.250665 0.016273 0.265701 W\n0.750665 0.483727 0.765701 W\n0.749335 0.983727 0.734299 W\n0.999911 0.512894 0.757555 O\n0.500089 0.012894 0.742445 O\n0.000089 0.487106 0.242445 O\n0.499911 0.987106 0.257555 O\n0.000089 0.987106 0.757555 O\n0.499911 0.487106 0.742445 O\n0.999911 0.012894 0.242445 O\n0.500089 0.512894 0.257555 O\n0.262867 0.756399 0.745313 O\n0.237133 0.256399 0.754687 O\n0.737133 0.243601 0.254687 O\n0.762867 0.743601 0.245313 O\n0.237133 0.756399 0.245313 O\n0.262867 0.256399 0.254687 O\n0.762867 0.243601 0.754687 O\n0.737133 0.743601 0.745313 O\n0.757607 0.496587 0.503414 O\n0.242393 0.003413 0.503414 O\n0.742393 0.496587 0.003414 O\n0.757607 0.996587 0.496586 O\n0.257607 0.003413 0.003414 O\n0.242393 0.503413 0.496586 O\n0.742393 0.996587 0.996586 O\n0.257607 0.503413 0.996586 O\n",
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{
"id": "mp-23176",
"created_at": "2022-09-04T14:41:19.667678Z",
"structure_string": "Sb2 Cl10\n1.0\n4.005123 -6.937077 0.000000\n4.005123 6.937077 0.000000\n0.000000 0.000000 8.434759\nSb Cl\n2 10\ndirect\n0.666667 0.333333 0.750000 Sb\n0.333333 0.666667 0.250000 Sb\n0.834787 0.669574 0.750000 Cl\n0.165213 0.834787 0.250000 Cl\n0.333333 0.666667 0.968210 Cl\n0.666667 0.333333 0.468210 Cl\n0.666667 0.333333 0.031790 Cl\n0.333333 0.666667 0.531790 Cl\n0.165213 0.330426 0.250000 Cl\n0.834787 0.165213 0.750000 Cl\n0.330426 0.165213 0.750000 Cl\n0.669574 0.834787 0.250000 Cl\n",
"nsites": 12,
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"volume": 468.70010109501266,
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"formula_full": "Sb2 Cl10",
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{
"id": "mp-1073298",
"created_at": "2022-09-04T14:41:20.352942Z",
"structure_string": "Mg8 Si16\n1.0\n-6.542469 0.000000 0.000000\n1.208744 6.751202 0.000000\n-0.093957 -0.766697 -10.636637\nMg Si\n8 16\ndirect\n0.258425 0.160258 0.261729 Mg\n0.741575 0.839742 0.738271 Mg\n0.780424 0.596568 0.984331 Mg\n0.590166 0.350190 0.737004 Mg\n0.793386 0.017947 0.144190 Mg\n0.206614 0.982053 0.855810 Mg\n0.409834 0.649810 0.262996 Mg\n0.219576 0.403432 0.015669 Mg\n0.458091 0.325984 0.471084 Si\n0.883821 0.186641 0.876967 Si\n0.446077 0.819116 0.019279 Si\n0.271695 0.118658 0.619500 Si\n0.618043 0.370247 0.173608 Si\n0.219496 0.786105 0.532759 Si\n0.728305 0.881342 0.380500 Si\n0.976962 0.267793 0.659614 Si\n0.116179 0.813359 0.123033 Si\n0.780504 0.213895 0.467241 Si\n0.023038 0.732207 0.340386 Si\n0.381957 0.629753 0.826392 Si\n0.940436 0.382574 0.291640 Si\n0.553923 0.180884 0.980721 Si\n0.059564 0.617426 0.708360 Si\n0.541909 0.674016 0.528916 Si\n",
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"structure_string": "V12 F26\n1.0\n8.127720 0.000000 0.000000\n3.849140 7.212132 0.000000\n2.617160 2.271074 10.000412\nV F\n12 26\ndirect\n0.955129 0.926253 0.754280 V\n0.865656 0.719999 0.498161 V\n0.781232 0.575083 0.977850 V\n0.420111 0.844530 0.498034 V\n0.678062 0.367583 0.751438 V\n0.758587 0.502695 0.272234 V\n0.241413 0.497305 0.727766 V\n0.321938 0.632417 0.248562 V\n0.579889 0.155470 0.501966 V\n0.218768 0.424917 0.022150 V\n0.134344 0.280001 0.501839 V\n0.044871 0.073747 0.245720 V\n0.837459 0.995039 0.386074 F\n0.764993 0.830699 0.870016 F\n0.603374 0.876634 0.598295 F\n0.685588 0.705025 0.387198 F\n0.632464 0.543847 0.864443 F\n0.259339 0.838419 0.362117 F\n0.884549 0.445131 0.613804 F\n0.170408 0.686706 0.855712 F\n0.947639 0.578240 0.115234 F\n0.466087 0.571549 0.624195 F\n0.553697 0.682238 0.138837 F\n0.120707 0.860631 0.149866 F\n0.021960 0.731263 0.628755 F\n0.978040 0.268737 0.371245 F\n0.879293 0.139369 0.850134 F\n0.446303 0.317762 0.861163 F\n0.533913 0.428451 0.375805 F\n0.052361 0.421760 0.884766 F\n0.829592 0.313294 0.144288 F\n0.115451 0.554869 0.386196 F\n0.740661 0.161581 0.637883 F\n0.367536 0.456153 0.135557 F\n0.314412 0.294975 0.612802 F\n0.396626 0.123366 0.401705 F\n0.235007 0.169301 0.129984 F\n0.162541 0.004961 0.613926 F\n",
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"nelements": 2,
"elements": [
"V",
"F"
],
"chemical_system": "F-V",
"density": 3.13084722083264,
"density_atomic": 0.06482362350192061,
"volume": 586.2060456844737,
"volume_molar": 9.290040319670766,
"formula_full": "V12 F26",
"formula_reduced": "V6F13",
"formula_anonymous": "A6B13",
"energy": -271.56934017,
"energy_per_atom": -7.146561583421052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.15734017,
"band_gap": 0.0274,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 33.9998871,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.884000Z",
"spacegroup": 2
}
]
}