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{
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{
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{
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{
"id": "mp-1182187",
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"structure_string": "Ba2 Nd2 Fe4 O10\n1.0\n4.039285 0.000000 0.000000\n0.000000 7.822884 0.000000\n0.000000 0.000000 8.027436\nBa Nd Fe O\n2 2 4 10\ndirect\n0.000000 0.003312 0.002684 Ba\n0.000000 0.996688 0.502684 Ba\n0.000000 0.498328 0.002569 Nd\n0.000000 0.501672 0.502569 Nd\n0.500000 0.256304 0.254663 Fe\n0.500000 0.272555 0.751615 Fe\n0.500000 0.727445 0.251615 Fe\n0.500000 0.743696 0.754663 Fe\n0.000000 0.693957 0.753635 O\n0.500000 0.305890 0.009803 O\n0.000000 0.691857 0.252754 O\n0.000000 0.308143 0.752754 O\n0.500000 0.011927 0.255614 O\n0.000000 0.306043 0.253635 O\n0.500000 0.686192 0.997464 O\n0.500000 0.694110 0.509803 O\n0.500000 0.988073 0.755614 O\n0.500000 0.313808 0.497464 O\n",
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{
"id": "mp-561129",
"created_at": "2022-09-04T14:46:18.260481Z",
"structure_string": "Pr2 Mo12 O24\n1.0\n-5.134583 5.134583 4.954767\n5.134583 -5.134583 4.954767\n5.134583 5.134583 -4.954767\nPr Mo O\n2 12 24\ndirect\n0.744852 0.744852 0.000000 Pr\n0.255148 0.255148 0.000000 Pr\n0.497946 0.019516 0.184279 Mo\n0.313667 0.497946 0.478429 Mo\n0.019516 0.835238 0.521571 Mo\n0.835238 0.313667 0.815721 Mo\n0.502054 0.980484 0.815721 Mo\n0.686333 0.502054 0.521571 Mo\n0.980484 0.164762 0.478429 Mo\n0.164762 0.686333 0.184279 Mo\n0.822450 0.355247 0.177697 Mo\n0.644753 0.822450 0.467203 Mo\n0.355247 0.177550 0.532797 Mo\n0.177550 0.644753 0.822303 Mo\n0.820458 0.106914 0.607798 O\n0.212661 0.820458 0.713545 O\n0.106914 0.499116 0.286455 O\n0.499116 0.212661 0.392202 O\n0.179542 0.893086 0.392202 O\n0.787339 0.179542 0.286455 O\n0.893086 0.500884 0.713545 O\n0.500884 0.787339 0.607798 O\n0.807473 0.852178 0.318377 O\n0.489096 0.807473 0.955295 O\n0.852178 0.533801 0.044705 O\n0.533801 0.489096 0.681623 O\n0.192527 0.147822 0.681623 O\n0.510904 0.192527 0.044705 O\n0.147822 0.466199 0.955295 O\n0.466199 0.510904 0.318377 O\n0.165920 0.455446 0.621366 O\n0.544554 0.165920 0.710474 O\n0.455446 0.834080 0.289526 O\n0.834080 0.544554 0.378634 O\n0.803204 0.153554 0.956758 O\n0.846446 0.803204 0.649651 O\n0.153554 0.196796 0.350349 O\n0.196796 0.846446 0.043242 O\n",
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{
"id": "mp-1247752",
"created_at": "2022-09-04T14:46:18.269108Z",
"structure_string": "Cr3 Sn1 S8\n1.0\n6.430363 -0.211147 3.362002\n1.945691 5.501567 3.358465\n-0.008158 -0.010520 6.738866\nCr Sn S\n3 1 8\ndirect\n0.500600 0.500134 0.500208 Cr\n0.500042 0.500633 0.998688 Cr\n0.500267 0.998845 0.500456 Cr\n0.000171 0.499937 0.500052 Sn\n0.722040 0.760638 0.760263 S\n0.278137 0.239791 0.742532 S\n0.278358 0.742460 0.239938 S\n0.716981 0.261044 0.260709 S\n0.721915 0.257315 0.760174 S\n0.281122 0.739672 0.739791 S\n0.278186 0.239336 0.239790 S\n0.722174 0.760200 0.257387 S\n",
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"formula_full": "Cr3 Sn1 S8",
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},
{
"id": "mp-1209581",
"created_at": "2022-09-04T14:46:18.307525Z",
"structure_string": "Rb3 Sb1 F6\n1.0\n-4.351035 -7.571168 1.371802\n-2.790129 6.673723 -0.641976\n0.822181 1.516136 -7.070131\nRb Sb F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Sb\n0.049057 0.277116 0.772840 F\n0.950943 0.722884 0.227160 F\n0.778602 0.709299 0.781753 F\n0.221398 0.290701 0.218247 F\n0.772509 0.991290 0.067497 F\n0.227491 0.008710 0.932503 F\n",
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{
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{
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"structure_string": "Ta12 V6 Ni6 C4\n1.0\n-4.065351 4.078637 5.768019\n4.065351 -4.078637 5.768019\n4.065351 4.078637 -5.768019\nTa V Ni C\n12 6 6 4\ndirect\n0.067723 0.067723 0.000000 Ta\n0.688772 0.688772 0.000000 Ta\n0.685098 0.064109 0.001401 Ta\n0.062708 0.683698 0.998599 Ta\n0.062708 0.064109 0.379011 Ta\n0.685098 0.683698 0.620989 Ta\n0.439333 0.939333 0.500000 Ta\n0.815535 0.315535 0.500000 Ta\n0.812867 0.934653 0.499343 Ta\n0.435310 0.313524 0.500657 Ta\n0.435310 0.934653 0.121786 Ta\n0.812867 0.313524 0.878214 Ta\n0.256509 0.505685 0.750824 V\n0.754862 0.505685 0.249176 V\n0.249688 0.508126 0.258439 V\n0.249688 0.991249 0.741561 V\n0.456010 0.294253 0.161758 V\n0.132495 0.294253 0.838242 V\n0.453974 0.298767 0.844793 Ni\n0.453974 0.609181 0.155207 Ni\n0.045584 0.702275 0.343308 Ni\n0.358967 0.702275 0.656692 Ni\n0.044804 0.704310 0.659506 Ni\n0.044804 0.385298 0.340494 Ni\n0.748329 0.999266 0.749063 C\n0.250203 0.999266 0.250937 C\n0.748389 0.998829 0.250440 C\n0.748389 0.497950 0.749560 C\n",
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{
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"structure_string": "Na2 Zn2 P4 H2 O14\n1.0\n-6.563223 0.000000 0.000000\n-0.171044 -6.616137 0.000000\n2.721244 0.621130 6.233769\nNa Zn P H O\n2 2 4 2 14\ndirect\n0.784152 0.646470 0.757639 Na\n0.215848 0.353530 0.242361 Na\n0.216502 0.851318 0.626850 Zn\n0.783498 0.148682 0.373150 Zn\n0.757938 0.642045 0.282864 P\n0.242062 0.357955 0.717136 P\n0.333177 0.875857 0.136085 P\n0.666823 0.124143 0.863915 P\n0.065769 0.709200 0.200708 H\n0.934231 0.290800 0.799292 H\n0.276404 0.535800 0.607553 O\n0.723596 0.464200 0.392447 O\n0.865782 0.827556 0.448134 O\n0.134218 0.172444 0.551866 O\n0.881029 0.591923 0.134411 O\n0.118971 0.408077 0.865589 O\n0.451936 0.075311 0.247747 O\n0.548064 0.924689 0.752253 O\n0.774420 0.210113 0.720102 O\n0.225580 0.789887 0.279898 O\n0.485311 0.288825 0.874977 O\n0.514689 0.711175 0.125023 O\n0.836102 0.122365 0.092441 O\n0.163898 0.877635 0.907559 O\n",
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],
"chemical_system": "H-Na-O-P-Zn",
"density": 3.231023491482765,
"density_atomic": 0.08866227824142553,
"volume": 270.69008913405656,
"volume_molar": 6.7922242462593125,
"formula_full": "Na2 Zn2 P4 H2 O14",
"formula_reduced": "NaZnP2HO7",
"formula_anonymous": "ABCD2E7",
"energy": -159.86485069,
"energy_per_atom": -6.661035445416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.24685069,
"band_gap": 4.495,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008214,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.491000Z",
"spacegroup": 2
},
{
"id": "mp-1195423",
"created_at": "2022-09-04T14:46:18.244366Z",
"structure_string": "Ba8 Na2 Ga4 B16 Br6 O36\n1.0\n12.390143 0.000000 0.000000\n0.000000 12.390143 0.000000\n0.000000 0.000000 6.989228\nBa Na Ga B Br O\n8 2 4 16 6 36\ndirect\n0.983271 0.273917 0.012377 Ba\n0.016729 0.726083 0.012377 Ba\n0.516729 0.773917 0.512377 Ba\n0.483271 0.226083 0.512377 Ba\n0.726083 0.016729 0.012377 Ba\n0.273917 0.983271 0.012377 Ba\n0.773917 0.516729 0.512377 Ba\n0.226083 0.483271 0.512377 Ba\n0.000000 0.000000 0.359569 Na\n0.500000 0.500000 0.859569 Na\n0.798174 0.201826 0.517604 Ga\n0.201826 0.798174 0.517604 Ga\n0.701826 0.701826 0.017604 Ga\n0.298174 0.298174 0.017604 Ga\n0.036778 0.232656 0.552912 B\n0.963222 0.767344 0.552912 B\n0.463222 0.732656 0.052912 B\n0.536778 0.267344 0.052912 B\n0.767344 0.963222 0.552912 B\n0.232656 0.036778 0.552912 B\n0.732656 0.463222 0.052912 B\n0.267344 0.536778 0.052912 B\n0.733014 0.266986 0.142929 B\n0.266986 0.733014 0.142929 B\n0.766986 0.766986 0.642929 B\n0.233014 0.233014 0.642929 B\n0.683817 0.316183 0.818138 B\n0.316183 0.683817 0.818138 B\n0.816183 0.816183 0.318138 B\n0.183817 0.183817 0.318138 B\n0.000000 0.000000 0.933848 Br\n0.500000 0.500000 0.433848 Br\n0.000000 0.500000 0.782625 Br\n0.500000 0.000000 0.282625 Br\n0.500000 0.000000 0.782625 Br\n0.000000 0.500000 0.282625 Br\n0.752502 0.247498 0.937092 O\n0.247498 0.752502 0.937092 O\n0.747498 0.747498 0.437092 O\n0.252502 0.252502 0.437092 O\n0.116600 0.256390 0.685643 O\n0.883400 0.743610 0.685643 O\n0.383400 0.756390 0.185643 O\n0.616600 0.243610 0.185643 O\n0.743610 0.883400 0.685643 O\n0.256390 0.116600 0.685643 O\n0.756390 0.383400 0.185643 O\n0.243610 0.616600 0.185643 O\n0.064028 0.200947 0.368144 O\n0.935972 0.799053 0.368144 O\n0.435972 0.700947 0.868144 O\n0.564028 0.299053 0.868144 O\n0.799053 0.935972 0.368144 O\n0.200947 0.064028 0.368144 O\n0.700947 0.435972 0.868144 O\n0.299053 0.564028 0.868144 O\n0.699217 0.300783 0.614980 O\n0.300783 0.699217 0.614980 O\n0.800783 0.800783 0.114980 O\n0.199217 0.199217 0.114980 O\n0.803458 0.196542 0.252145 O\n0.196542 0.803458 0.252145 O\n0.696542 0.696542 0.752145 O\n0.303458 0.303458 0.752145 O\n0.932794 0.237667 0.616814 O\n0.067206 0.762333 0.616814 O\n0.567206 0.737667 0.116814 O\n0.432794 0.262333 0.116814 O\n0.762333 0.067206 0.616814 O\n0.237667 0.932794 0.616814 O\n0.737667 0.567206 0.116814 O\n0.262333 0.432794 0.116814 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Ba",
"Na",
"Ga",
"B",
"Br",
"O"
],
"chemical_system": "B-Ba-Br-Ga-Na-O",
"density": 4.1041083417783595,
"density_atomic": 0.06710434641472818,
"volume": 1072.95583441071,
"volume_molar": 8.974293144561871,
"formula_full": "Ba8 Na2 Ga4 B16 Br6 O36",
"formula_reduced": "Ba4NaGa2B8(BrO6)3",
"formula_anonymous": "AB2C3D4E8F18",
"energy": -531.64408803,
"energy_per_atom": -7.383945667083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -503.70808803,
"band_gap": 3.4734,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010554,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.493000Z",
"spacegroup": 102
}
]
}