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{
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{
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"structure_string": "Ba2 Nb15 O32\n1.0\n12.298006 -3.949517 0.000000\n12.298006 3.949517 0.000000\n11.029615 0.000000 6.722146\nBa Nb O\n2 15 32\ndirect\n0.638625 0.638625 0.638625 Ba\n0.361375 0.361375 0.361375 Ba\n0.860776 0.860776 0.860776 Nb\n0.139224 0.139224 0.139224 Nb\n0.726332 0.556358 0.315928 Nb\n0.315928 0.726332 0.556358 Nb\n0.556358 0.315928 0.726332 Nb\n0.273668 0.443642 0.684072 Nb\n0.684072 0.273668 0.443642 Nb\n0.443642 0.684072 0.273668 Nb\n0.921569 0.810677 0.469316 Nb\n0.469316 0.921569 0.810677 Nb\n0.810677 0.469316 0.921569 Nb\n0.078431 0.189323 0.530684 Nb\n0.530684 0.078431 0.189323 Nb\n0.189323 0.530684 0.078431 Nb\n0.000000 0.000000 0.000000 Nb\n0.956365 0.184327 0.763693 O\n0.763693 0.956365 0.184327 O\n0.184327 0.763693 0.956365 O\n0.043635 0.815673 0.236307 O\n0.236307 0.043635 0.815673 O\n0.815673 0.236307 0.043635 O\n0.470268 0.352393 0.057378 O\n0.057378 0.470268 0.352393 O\n0.352393 0.057378 0.470268 O\n0.529732 0.647607 0.942622 O\n0.942622 0.529732 0.647607 O\n0.647607 0.942622 0.529732 O\n0.069600 0.958320 0.659609 O\n0.659609 0.069600 0.958320 O\n0.958320 0.659609 0.069600 O\n0.930400 0.041680 0.340391 O\n0.340391 0.930400 0.041680 O\n0.537084 0.800726 0.366291 O\n0.800726 0.366291 0.537084 O\n0.366291 0.537084 0.800726 O\n0.462916 0.199274 0.633709 O\n0.199274 0.633709 0.462916 O\n0.633709 0.462916 0.199274 O\n0.762738 0.073058 0.663369 O\n0.073058 0.663369 0.762738 O\n0.663369 0.762738 0.073058 O\n0.237262 0.926942 0.336631 O\n0.926942 0.336631 0.237262 O\n0.336631 0.237262 0.926942 O\n0.238094 0.238094 0.238094 O\n0.761906 0.761906 0.761906 O\n0.041680 0.340391 0.930400 O\n",
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{
"id": "mp-1093837",
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"structure_string": "Mn1 Zn2 Rh1\n1.0\n-5.039925 5.315937 7.740277\n5.039925 -5.315937 7.740277\n5.039925 5.315937 -7.740277\nMn Zn Rh\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.260018 0.260018 Zn\n0.000000 0.739982 0.739982 Zn\n0.000000 0.500000 0.500000 Rh\n",
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"formula_full": "Mn1 Zn2 Rh1",
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},
{
"id": "mp-1095506",
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"structure_string": "Ba1 Re1 H9\n1.0\n3.230937 -3.546954 0.000000\n3.230937 3.546954 0.000000\n-0.662945 0.000000 4.751878\nBa Re H\n1 1 9\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Re\n0.500000 0.736543 0.263457 H\n0.736543 0.263457 0.500000 H\n0.263457 0.500000 0.736543 H\n0.482966 0.821986 0.675729 H\n0.324271 0.178014 0.517034 H\n0.821986 0.675729 0.482966 H\n0.178014 0.517034 0.324271 H\n0.675729 0.482966 0.821986 H\n0.517034 0.324271 0.178014 H\n",
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"formula_full": "Ba1 Re1 H9",
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"spacegroup": 155
},
{
"id": "mp-1234555",
"created_at": "2022-09-04T14:46:55.835752Z",
"structure_string": "Mg1 V6 O5 F19\n1.0\n5.467205 -0.090962 -0.003306\n-0.086693 5.271479 0.009304\n-2.686011 0.069780 15.233464\nMg V O F\n1 6 5 19\ndirect\n0.692421 0.979014 0.566942 Mg\n0.051331 0.962230 0.006140 V\n0.129024 0.475595 0.328718 V\n0.302347 0.048205 0.668783 V\n0.538159 0.453620 0.994865 V\n0.651569 0.991920 0.326530 V\n0.833033 0.483249 0.674222 V\n0.008502 0.192490 0.637279 O\n0.540630 0.271513 0.643299 O\n0.701607 0.224897 0.969880 O\n0.295596 0.794933 0.030856 O\n0.881675 0.279709 0.308208 O\n0.214381 0.275508 0.972752 F\n0.142427 0.713310 0.690562 F\n0.027344 0.106479 0.107549 F\n0.212656 0.426657 0.444058 F\n0.359366 0.097644 0.782944 F\n0.139757 0.597345 0.222267 F\n0.322415 0.905169 0.557740 F\n0.452000 0.615276 0.893717 F\n0.365010 0.225356 0.310725 F\n0.451656 0.719380 0.359199 F\n0.652160 0.796270 0.688808 F\n0.536712 0.407538 0.108475 F\n0.716559 0.084328 0.449122 F\n0.888895 0.412377 0.786832 F\n0.601767 0.917389 0.213631 F\n0.797835 0.625555 0.558327 F\n0.951056 0.903879 0.892752 F\n0.805824 0.705491 0.029218 F\n0.950571 0.770173 0.351497 F\n",
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],
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"formula_full": "Mg1 V6 O5 F19",
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"energy": -204.9540184,
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"spacegroup": 1
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{
"id": "mp-1205336",
"created_at": "2022-09-04T14:46:55.862530Z",
"structure_string": "Ba4 Mn4 O12\n1.0\n0.000000 0.000000 -4.932068\n-5.027040 -2.902377 0.000000\n-5.026122 8.705536 -0.000001\nBa Mn O\n4 4 12\ndirect\n0.267800 0.000003 0.333326 Ba\n0.267799 0.500003 0.833326 Ba\n0.767802 0.499997 0.166675 Ba\n0.767800 0.999997 0.666673 Ba\n0.533593 0.499999 0.500001 Mn\n0.033597 0.000002 0.999998 Mn\n0.533574 0.999999 0.000003 Mn\n0.033580 0.500002 0.499997 Mn\n0.284202 0.499997 0.351462 O\n0.284210 0.999997 0.851461 O\n0.284208 0.777211 0.074277 O\n0.284203 0.277208 0.574279 O\n0.284210 0.222787 0.074278 O\n0.284205 0.722790 0.574280 O\n0.784200 0.000003 0.148539 O\n0.784207 0.500003 0.648539 O\n0.784207 0.722789 0.425723 O\n0.784200 0.222793 0.925721 O\n0.784209 0.277213 0.425722 O\n0.784202 0.777209 0.925719 O\n",
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{
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"structure_string": "Tm1 Zn1\n1.0\n3.524332 0.000000 0.000000\n0.000000 3.524332 0.000000\n0.000000 0.000000 3.524332\nTm Zn\n1 1\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Zn\n",
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{
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"structure_string": "Nd2 Ge6 Pt1\n1.0\n0.000000 4.172924 0.000000\n4.201592 0.000000 0.000000\n0.000000 -2.086462 -11.128994\nNd Ge Pt\n2 6 1\ndirect\n0.779774 0.500000 0.559547 Nd\n0.114634 0.500000 0.229268 Nd\n0.494974 0.500000 0.989948 Ge\n0.383098 0.500000 0.766196 Ge\n0.993974 0.000000 0.987947 Ge\n0.881727 0.000000 0.763455 Ge\n0.667204 0.000000 0.334408 Ge\n0.234412 0.000000 0.468824 Ge\n0.557203 0.000000 0.114407 Pt\n",
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"density": 7.824329205036367,
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"volume": 195.12380705579946,
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"formula_full": "Nd2 Ge6 Pt1",
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"energy": -48.34185552,
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{
"id": "mp-7656",
"created_at": "2022-09-04T14:46:55.873413Z",
"structure_string": "Na40 Ga8 O32\n1.0\n6.005049 0.000000 0.000000\n0.000000 10.452714 0.000000\n0.000000 0.000000 18.173110\nNa Ga O\n40 8 32\ndirect\n0.922920 0.199138 0.359168 Na\n0.422920 0.800862 0.140832 Na\n0.577080 0.699138 0.640832 Na\n0.077080 0.300862 0.859168 Na\n0.077080 0.800862 0.640832 Na\n0.577080 0.199138 0.859168 Na\n0.422920 0.300862 0.359168 Na\n0.922920 0.699138 0.140832 Na\n0.910363 0.163204 0.997242 Na\n0.410363 0.836796 0.502758 Na\n0.589637 0.663204 0.002758 Na\n0.089637 0.336796 0.497242 Na\n0.089637 0.836796 0.002758 Na\n0.589637 0.163204 0.497242 Na\n0.410363 0.336796 0.997242 Na\n0.910363 0.663204 0.502758 Na\n0.898993 0.078246 0.748037 Na\n0.398993 0.921754 0.751963 Na\n0.601007 0.578246 0.251963 Na\n0.101007 0.421754 0.248037 Na\n0.101007 0.921754 0.251963 Na\n0.601007 0.078246 0.248037 Na\n0.398993 0.421754 0.748037 Na\n0.898993 0.578246 0.751963 Na\n0.917622 0.440477 0.064659 Na\n0.417622 0.559523 0.435341 Na\n0.582378 0.940477 0.935341 Na\n0.082378 0.059523 0.564659 Na\n0.082378 0.559523 0.935341 Na\n0.582378 0.440477 0.564659 Na\n0.417622 0.059523 0.064659 Na\n0.917622 0.940477 0.435341 Na\n0.894526 0.326622 0.671501 Na\n0.394526 0.673378 0.828499 Na\n0.605474 0.826622 0.328499 Na\n0.105474 0.173378 0.171501 Na\n0.105474 0.673378 0.328499 Na\n0.605474 0.326622 0.171501 Na\n0.394526 0.173378 0.671501 Na\n0.894526 0.826622 0.828499 Na\n0.826669 0.459915 0.376284 Ga\n0.326669 0.540085 0.123716 Ga\n0.673331 0.959915 0.623716 Ga\n0.173331 0.040085 0.876284 Ga\n0.173331 0.540085 0.623716 Ga\n0.673331 0.459915 0.876284 Ga\n0.326669 0.040085 0.376284 Ga\n0.826669 0.959915 0.123716 Ga\n0.861487 0.047353 0.879080 O\n0.361487 0.952647 0.620920 O\n0.638513 0.547353 0.120920 O\n0.138513 0.452647 0.379080 O\n0.138513 0.952647 0.120920 O\n0.638513 0.047353 0.379080 O\n0.361487 0.452647 0.879080 O\n0.861487 0.547353 0.620920 O\n0.803804 0.368917 0.954219 O\n0.303804 0.631083 0.545781 O\n0.696196 0.868917 0.045781 O\n0.196196 0.131083 0.454219 O\n0.196196 0.631083 0.045781 O\n0.696196 0.368917 0.454219 O\n0.303804 0.131083 0.954219 O\n0.803804 0.868917 0.545781 O\n0.734985 0.374581 0.288421 O\n0.234985 0.625419 0.211579 O\n0.765015 0.874581 0.711579 O\n0.265015 0.125419 0.788421 O\n0.265015 0.625419 0.711579 O\n0.765015 0.374581 0.788421 O\n0.234985 0.125419 0.288421 O\n0.734985 0.874581 0.211579 O\n0.737128 0.134234 0.125344 O\n0.237128 0.865766 0.374656 O\n0.762872 0.634234 0.874656 O\n0.262872 0.365766 0.625344 O\n0.262872 0.865766 0.874656 O\n0.762872 0.134234 0.625344 O\n0.237128 0.365766 0.125344 O\n0.737128 0.634234 0.374656 O\n",
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"formula_full": "Na40 Ga8 O32",
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{
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"elements": [
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],
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"formula_full": "Al1 Ga3 N4",
"formula_reduced": "AlGa3N4",
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{
"id": "mp-690495",
"created_at": "2022-09-04T14:46:55.896303Z",
"structure_string": "Fe5 Sn1 O8\n1.0\n5.422129 -3.056841 0.000000\n5.422129 3.056841 0.000000\n3.698770 0.000000 5.006282\nFe Sn O\n5 1 8\ndirect\n0.870557 0.870557 0.870557 Fe\n0.129443 0.129443 0.129443 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Sn\n0.258703 0.258703 0.739080 O\n0.258703 0.739080 0.258703 O\n0.739080 0.258703 0.258703 O\n0.253428 0.253428 0.253428 O\n0.746572 0.746572 0.746572 O\n0.260920 0.741297 0.741297 O\n0.741297 0.260920 0.741297 O\n0.741297 0.741297 0.260920 O\n",
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"density": 5.262464830598207,
"density_atomic": 0.08436067286402134,
"volume": 165.95410544634012,
"volume_molar": 7.138564162126734,
"formula_full": "Fe5 Sn1 O8",
"formula_reduced": "Fe5SnO8",
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},
{
"id": "mp-1047560",
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"structure_string": "Al2 Fe2 W4 O16\n1.0\n4.518743 -0.178228 -2.362361\n3.112227 5.615831 2.066744\n4.970062 -5.199117 5.383938\nAl Fe W O\n2 2 4 16\ndirect\n0.590088 0.353779 0.692413 Al\n0.590047 0.853718 0.192417 Al\n0.014943 0.158250 0.942219 Fe\n0.014774 0.657944 0.442318 Fe\n0.275655 0.500148 0.089562 W\n0.275755 0.000194 0.589529 W\n0.746269 0.829461 0.780207 W\n0.746176 0.329351 0.280212 W\n0.353512 0.761094 0.105508 O\n0.353524 0.261195 0.605498 O\n0.300557 0.411011 0.887249 O\n0.300566 0.911008 0.387256 O\n0.361639 0.479146 0.314372 O\n0.361761 0.979280 0.814345 O\n0.127987 0.245138 0.160541 O\n0.128088 0.745220 0.660563 O\n0.785365 0.892308 0.978789 O\n0.785406 0.392319 0.478771 O\n0.703206 0.569124 0.770431 O\n0.703222 0.069011 0.270481 O\n0.683271 0.359559 0.062264 O\n0.683433 0.859731 0.562225 O\n0.857241 0.628251 0.225206 O\n0.857323 0.128354 0.725227 O\n",
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],
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"volume": 290.49703836981365,
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"formula_full": "Al2 Fe2 W4 O16",
"formula_reduced": "AlFe(WO4)2",
"formula_anonymous": "ABC2D8",
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"updated_at": "2021-11-28T01:37:45.212000Z",
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}
]
}