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{
"id": "mp-1215208",
"created_at": "2022-09-04T14:48:08.346798Z",
"structure_string": "Zr1 Ti3 As2\n1.0\n-1.870256 1.870256 7.310160\n1.870256 -1.870256 7.310160\n1.870256 1.870256 -7.310160\nZr Ti As\n1 3 2\ndirect\n0.681096 0.681096 0.000000 Zr\n0.998009 0.498009 0.500000 Ti\n0.498009 0.998009 0.500000 Ti\n0.323118 0.323118 0.000000 Ti\n0.867475 0.867475 0.000000 As\n0.132294 0.132294 0.000000 As\n",
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{
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"structure_string": "Sr12 Ti8 N16\n1.0\n6.109931 0.000000 -0.000000\n0.000000 10.364181 0.000000\n-0.000000 0.000000 9.804805\nSr Ti N\n12 8 16\ndirect\n0.613755 0.157781 0.420897 Sr\n0.886245 0.842219 0.420897 Sr\n0.613755 0.342219 0.079103 Sr\n0.886245 0.657781 0.079103 Sr\n0.386245 0.842219 0.579103 Sr\n0.113755 0.157781 0.579103 Sr\n0.386245 0.657781 0.920897 Sr\n0.113755 0.342219 0.920897 Sr\n0.750000 0.500000 0.398117 Sr\n0.750000 -0.000000 0.101883 Sr\n0.250000 0.500000 0.601883 Sr\n0.250000 0.000000 0.898117 Sr\n0.750000 0.500000 0.732747 Ti\n0.750000 0.000000 0.767253 Ti\n0.250000 0.500000 0.267253 Ti\n0.250000 -0.000000 0.232747 Ti\n0.631274 0.250000 0.750000 Ti\n0.868726 0.750000 0.750000 Ti\n0.368726 0.750000 0.250000 Ti\n0.131274 0.250000 0.250000 Ti\n0.828235 0.348528 0.624161 N\n0.671765 0.651472 0.624161 N\n0.828235 0.151472 0.875839 N\n0.671765 0.848528 0.875839 N\n0.171765 0.651472 0.375839 N\n0.328235 0.348528 0.375839 N\n0.171765 0.848528 0.124161 N\n0.328235 0.151472 0.124161 N\n0.505467 0.417037 0.831232 N\n0.994533 0.582963 0.831232 N\n0.505467 0.082963 0.668768 N\n0.994533 0.917037 0.668768 N\n0.494533 0.582963 0.168768 N\n0.005467 0.417037 0.168768 N\n0.494533 0.917037 0.331232 N\n0.005467 0.082963 0.331232 N\n",
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"density": 4.4355749146640475,
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"volume": 620.8836955487129,
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"formula_full": "Sr12 Ti8 N16",
"formula_reduced": "Sr3(TiN2)2",
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"energy": -260.15739425,
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"spacegroup": 52
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{
"id": "mp-1218314",
"created_at": "2022-09-04T14:48:08.363937Z",
"structure_string": "Sr1 La3 Mn2 Cr2 O12\n1.0\n5.490697 0.000000 0.000000\n0.100270 5.590951 0.000000\n0.136806 0.046139 7.934739\nSr La Mn Cr O\n1 3 2 2 12\ndirect\n0.499545 0.996423 0.747563 Sr\n0.000685 0.504906 0.251188 La\n0.500635 0.000964 0.253665 La\n0.998584 0.496806 0.747849 La\n0.999897 0.999596 0.500765 Mn\n0.500324 0.500871 0.999320 Mn\n0.000922 0.000682 0.998779 Cr\n0.499668 0.499601 0.500946 Cr\n0.277069 0.786030 0.522809 O\n0.776860 0.288284 0.037114 O\n0.220806 0.287613 0.465705 O\n0.715046 0.770581 0.973639 O\n0.000758 0.935551 0.243560 O\n0.502736 0.443325 0.757479 O\n0.786060 0.705730 0.525101 O\n0.284409 0.227997 0.041440 O\n0.999887 0.071697 0.755575 O\n0.497655 0.565763 0.244369 O\n0.723774 0.214257 0.461878 O\n0.214680 0.703321 0.971258 O\n",
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"volume": 243.58234666552352,
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"formula_full": "Sr1 La3 Mn2 Cr2 O12",
"formula_reduced": "SrLa3Mn2Cr2O12",
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{
"id": "mp-1044480",
"created_at": "2022-09-04T14:48:08.371421Z",
"structure_string": "Pr2 Mg2 Sn4 O12\n1.0\n5.582606 0.000000 0.000000\n0.000000 5.833203 0.000000\n0.000000 0.000000 8.195654\nPr Mg Sn O\n2 2 4 12\ndirect\n0.015086 0.690574 0.000000 Pr\n0.515086 0.309426 0.500000 Pr\n0.485292 0.213333 0.000000 Mg\n0.985292 0.786667 0.500000 Mg\n0.000473 0.243297 0.751171 Sn\n0.000473 0.243297 0.248829 Sn\n0.500473 0.756703 0.251171 Sn\n0.500473 0.756703 0.748829 Sn\n0.115154 0.173537 0.500000 O\n0.200020 0.951730 0.819632 O\n0.200020 0.951730 0.180368 O\n0.319564 0.436450 0.178939 O\n0.319564 0.436450 0.821061 O\n0.348255 0.700048 0.500000 O\n0.615154 0.826463 0.000000 O\n0.700020 0.048270 0.680368 O\n0.700020 0.048270 0.319632 O\n0.819564 0.563550 0.678939 O\n0.819564 0.563550 0.321061 O\n0.848255 0.299952 0.000000 O\n",
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"elements": [
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"volume": 266.8871621452524,
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"formula_full": "Pr2 Mg2 Sn4 O12",
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"formula_anonymous": "ABC2D6",
"energy": -138.29006121,
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{
"id": "mp-754222",
"created_at": "2022-09-04T14:48:08.377145Z",
"structure_string": "Nb4 Fe4 O16\n1.0\n6.190380 0.000000 0.000000\n0.000000 6.190380 0.000000\n0.000000 0.000000 8.559422\nNb Fe O\n4 4 16\ndirect\n0.205632 0.500000 0.250000 Nb\n0.500000 0.205632 0.000000 Nb\n0.500000 0.794368 0.500000 Nb\n0.794368 0.500000 0.750000 Nb\n0.265062 0.265062 0.625000 Fe\n0.265062 0.734938 0.875000 Fe\n0.734938 0.265062 0.375000 Fe\n0.734938 0.734938 0.125000 Fe\n0.003931 0.277211 0.272110 O\n0.003931 0.722789 0.227890 O\n0.277211 0.003931 0.977890 O\n0.277211 0.996069 0.522110 O\n0.277932 0.495102 0.019304 O\n0.277932 0.504898 0.480695 O\n0.495102 0.277932 0.230695 O\n0.495102 0.722068 0.269305 O\n0.504898 0.277932 0.769304 O\n0.504898 0.722068 0.730696 O\n0.722068 0.504898 0.519304 O\n0.722068 0.495102 0.980696 O\n0.722789 0.003931 0.022110 O\n0.722789 0.996069 0.477890 O\n0.996069 0.277211 0.727890 O\n0.996069 0.722789 0.772110 O\n",
"nsites": 24,
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"elements": [
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"density": 4.308216485312016,
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"volume": 328.0039374750374,
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"formula_full": "Nb4 Fe4 O16",
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"formula_anonymous": "ABC4",
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{
"id": "mp-8331",
"created_at": "2022-09-04T14:48:08.378914Z",
"structure_string": "Li24 Mg6 Si8\n1.0\n-5.342456 5.342456 5.342456\n5.342456 -5.342456 5.342456\n5.342456 5.342456 -5.342456\nLi Mg Si\n24 6 8\ndirect\n0.656445 0.187409 0.269756 Li\n0.613311 0.343555 0.030965 Li\n0.812591 0.582346 0.469035 Li\n0.917654 0.730244 0.886689 Li\n0.582346 0.469035 0.812591 Li\n0.030965 0.613311 0.343555 Li\n0.730244 0.886689 0.917654 Li\n0.969035 0.082346 0.312591 Li\n0.386689 0.230244 0.417654 Li\n0.230244 0.417654 0.386689 Li\n0.113311 0.530965 0.843555 Li\n0.269756 0.656445 0.187409 Li\n0.187409 0.269756 0.656445 Li\n0.312591 0.969035 0.082346 Li\n0.530965 0.843555 0.113311 Li\n0.417654 0.386689 0.230244 Li\n0.843555 0.113311 0.530965 Li\n0.082346 0.312591 0.969035 Li\n0.687409 0.156445 0.769756 Li\n0.343555 0.030965 0.613311 Li\n0.469035 0.812591 0.582346 Li\n0.886689 0.917654 0.730244 Li\n0.156445 0.769756 0.687409 Li\n0.769756 0.687409 0.156445 Li\n0.625000 0.750000 0.375000 Mg\n0.750000 0.375000 0.625000 Mg\n0.250000 0.125000 0.875000 Mg\n0.375000 0.625000 0.750000 Mg\n0.125000 0.875000 0.250000 Mg\n0.875000 0.250000 0.125000 Mg\n0.500000 0.000000 0.406448 Si\n0.906448 0.500000 0.000000 Si\n0.000000 0.906448 0.500000 Si\n0.593552 0.593552 0.593552 Si\n0.000000 0.406448 0.500000 Si\n0.093552 0.093552 0.093552 Si\n0.406448 0.500000 0.000000 Si\n0.500000 0.000000 0.906448 Si\n",
"nsites": 38,
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"volume": 609.9340143489168,
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"formula_full": "Li24 Mg6 Si8",
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{
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"structure_string": "Ho3 In1 N1\n1.0\n4.788849 0.000000 0.000000\n0.000000 4.788849 0.000000\n0.000000 0.000000 4.788849\nHo In N\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Ho\n0.000000 0.500000 0.500000 Ho\n0.500000 0.000000 0.500000 Ho\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 N\n",
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{
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"structure_string": "Tl2 Sn1 F6\n1.0\n3.091306 -5.354300 0.000000\n3.091306 5.354300 0.000000\n0.000000 0.000000 4.965260\nTl Sn F\n2 1 6\ndirect\n0.666667 0.333333 0.311662 Tl\n0.333333 0.666667 0.688338 Tl\n0.000000 0.000000 0.000000 Sn\n0.843551 0.156449 0.775832 F\n0.843551 0.687102 0.775832 F\n0.312898 0.156449 0.775832 F\n0.156449 0.843551 0.224168 F\n0.156449 0.312898 0.224168 F\n0.687102 0.843551 0.224168 F\n",
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{
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{
"id": "mp-1042238",
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"structure_string": "Mg2 Bi4 O8\n1.0\n1.699793 6.717632 0.000000\n-1.699793 6.717632 0.000000\n0.000000 4.026193 9.661399\nMg Bi O\n2 4 8\ndirect\n0.261927 0.261927 0.743980 Mg\n0.738073 0.738073 0.256020 Mg\n0.617613 0.617613 0.606572 Bi\n0.115676 0.115676 0.083588 Bi\n0.884324 0.884324 0.916412 Bi\n0.382387 0.382387 0.393428 Bi\n0.894537 0.894537 0.250212 O\n0.408276 0.408276 0.767351 O\n0.591724 0.591724 0.232649 O\n0.105463 0.105463 0.749788 O\n0.216656 0.216656 0.399777 O\n0.728519 0.728519 0.897221 O\n0.783344 0.783344 0.600223 O\n0.271481 0.271481 0.102779 O\n",
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{
"id": "mp-1215020",
"created_at": "2022-09-04T14:48:08.411906Z",
"structure_string": "Al4 Zn78 Pd18\n1.0\n0.000000 9.101656 9.101656\n9.101656 0.000000 9.101656\n9.101656 9.101656 0.000000\nAl Zn Pd\n4 78 18\ndirect\n0.944822 0.944822 0.944822 Al\n0.944822 0.944822 0.165533 Al\n0.944822 0.165533 0.944822 Al\n0.165533 0.944822 0.944822 Al\n0.308199 0.308199 0.308199 Zn\n0.308199 0.308199 0.075404 Zn\n0.308199 0.075404 0.308199 Zn\n0.075404 0.308199 0.308199 Zn\n0.778028 0.778028 0.030526 Zn\n0.778028 0.778028 0.413419 Zn\n0.030526 0.413419 0.778028 Zn\n0.030526 0.778028 0.778028 Zn\n0.413419 0.030526 0.778028 Zn\n0.413419 0.778028 0.778028 Zn\n0.778028 0.030526 0.413419 Zn\n0.778028 0.413419 0.030526 Zn\n0.778028 0.030526 0.778028 Zn\n0.413419 0.778028 0.030526 Zn\n0.030526 0.778028 0.413419 Zn\n0.778028 0.413419 0.778028 Zn\n0.069403 0.430597 0.430597 Zn\n0.430597 0.069403 0.069403 Zn\n0.430597 0.069403 0.430597 Zn\n0.069403 0.430597 0.069403 Zn\n0.430597 0.430597 0.069403 Zn\n0.069403 0.069403 0.430597 Zn\n0.519861 0.519861 0.168774 Zn\n0.519861 0.519861 0.791504 Zn\n0.168774 0.791504 0.519861 Zn\n0.168774 0.519861 0.519861 Zn\n0.791504 0.168774 0.519861 Zn\n0.791504 0.519861 0.519861 Zn\n0.519861 0.168774 0.791504 Zn\n0.519861 0.791504 0.168774 Zn\n0.519861 0.168774 0.519861 Zn\n0.791504 0.519861 0.168774 Zn\n0.168774 0.519861 0.791504 Zn\n0.519861 0.791504 0.519861 Zn\n0.554116 0.554116 0.554116 Zn\n0.554116 0.554116 0.337652 Zn\n0.554116 0.337652 0.554116 Zn\n0.337652 0.554116 0.554116 Zn\n0.024266 0.024266 0.687916 Zn\n0.024266 0.024266 0.263551 Zn\n0.687916 0.263551 0.024266 Zn\n0.687916 0.024266 0.024266 Zn\n0.263551 0.687916 0.024266 Zn\n0.263551 0.024266 0.024266 Zn\n0.024266 0.687916 0.263551 Zn\n0.024266 0.263551 0.687916 Zn\n0.024266 0.687916 0.024266 Zn\n0.263551 0.024266 0.687916 Zn\n0.687916 0.024266 0.263551 Zn\n0.024266 0.263551 0.024266 Zn\n0.678229 0.321771 0.321771 Zn\n0.321771 0.678229 0.678229 Zn\n0.321771 0.678229 0.321771 Zn\n0.678229 0.321771 0.678229 Zn\n0.321771 0.321771 0.678229 Zn\n0.678229 0.678229 0.321771 Zn\n0.264392 0.264392 0.553052 Zn\n0.264392 0.264392 0.918164 Zn\n0.553052 0.918164 0.264392 Zn\n0.553052 0.264392 0.264392 Zn\n0.918164 0.553052 0.264392 Zn\n0.918164 0.264392 0.264392 Zn\n0.264392 0.553052 0.918164 Zn\n0.264392 0.918164 0.553052 Zn\n0.264392 0.553052 0.264392 Zn\n0.918164 0.264392 0.553052 Zn\n0.553052 0.264392 0.918164 Zn\n0.264392 0.918164 0.264392 Zn\n0.803302 0.803302 0.803302 Zn\n0.803302 0.803302 0.590093 Zn\n0.803302 0.590093 0.803302 Zn\n0.590093 0.803302 0.803302 Zn\n0.929245 0.570755 0.570755 Zn\n0.570755 0.929245 0.929245 Zn\n0.570755 0.929245 0.570755 Zn\n0.929245 0.570755 0.929245 Zn\n0.570755 0.570755 0.929245 Zn\n0.929245 0.929245 0.570755 Zn\n0.411239 0.411239 0.411239 Pd\n0.411239 0.411239 0.766284 Pd\n0.411239 0.766284 0.411239 Pd\n0.766284 0.411239 0.411239 Pd\n0.166435 0.166435 0.166435 Pd\n0.166435 0.166435 0.500696 Pd\n0.166435 0.500696 0.166435 Pd\n0.500696 0.166435 0.166435 Pd\n0.176272 0.823728 0.823728 Pd\n0.823728 0.176272 0.176272 Pd\n0.823728 0.176272 0.823728 Pd\n0.176272 0.823728 0.176272 Pd\n0.823728 0.823728 0.176272 Pd\n0.176272 0.176272 0.823728 Pd\n0.662506 0.662506 0.662506 Pd\n0.662506 0.662506 0.012482 Pd\n0.662506 0.012482 0.662506 Pd\n0.012482 0.662506 0.662506 Pd\n",
"nsites": 100,
"nelements": 3,
"elements": [
"Al",
"Zn",
"Pd"
],
"chemical_system": "Al-Pd-Zn",
"density": 7.846326531561475,
"density_atomic": 0.06631453868114759,
"volume": 1507.9649499006284,
"volume_molar": 9.081177189447935,
"formula_full": "Al4 Zn78 Pd18",
"formula_reduced": "Al2(Zn13Pd3)3",
"formula_anonymous": "A2B9C39",
"energy": -236.67232345,
"energy_per_atom": -2.3667232344999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.67232345,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3236063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.785000Z",
"spacegroup": 216
},
{
"id": "mp-18903",
"created_at": "2022-09-04T14:48:08.428631Z",
"structure_string": "Sr2 Cd1 W1 O6\n1.0\n0.000000 4.177474 4.177474\n4.177474 0.000000 4.177474\n4.177474 4.177474 0.000000\nSr Cd W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 W\n0.767642 0.232358 0.767642 O\n0.232358 0.232358 0.767642 O\n0.767642 0.767642 0.232358 O\n0.767642 0.232358 0.232358 O\n0.232358 0.767642 0.232358 O\n0.232358 0.767642 0.767642 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Cd",
"W",
"O"
],
"chemical_system": "Cd-O-Sr-W",
"density": 6.462998547396531,
"density_atomic": 0.06858493597839836,
"volume": 145.8046123007189,
"volume_molar": 8.780558987321568,
"formula_full": "Sr2 Cd1 W1 O6",
"formula_reduced": "Sr2CdWO6",
"formula_anonymous": "ABC2D6",
"energy": -72.3604973,
"energy_per_atom": -7.23604973,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.8004973,
"band_gap": 3.543,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.164000Z",
"spacegroup": 225
}
]
}