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{
"id": "mp-23119",
"created_at": "2022-09-04T14:43:06.226019Z",
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{
"id": "mp-1094121",
"created_at": "2022-09-04T14:43:06.237404Z",
"structure_string": "Mg4 Ag8\n1.0\n2.801890 -4.853015 0.000000\n2.801890 4.853015 0.000000\n0.000000 0.000000 8.841138\nMg Ag\n4 8\ndirect\n0.333333 0.666667 0.061077 Mg\n0.666667 0.333333 0.561077 Mg\n0.666667 0.333333 0.938923 Mg\n0.333333 0.666667 0.438923 Mg\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.171318 0.342636 0.750000 Ag\n0.828682 0.171318 0.250000 Ag\n0.342636 0.171318 0.250000 Ag\n0.657364 0.828682 0.750000 Ag\n0.171318 0.828682 0.750000 Ag\n0.828682 0.657364 0.250000 Ag\n",
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{
"id": "mp-1176312",
"created_at": "2022-09-04T14:43:06.243127Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.872223 5.166938 0.000000\n-2.872223 5.166938 0.000000\n0.000000 1.481031 9.603254\nLi Mn Co O\n9 2 5 16\ndirect\n0.626789 0.135877 0.734521 Li\n0.864123 0.373211 0.265479 Li\n0.135877 0.626789 0.734521 Li\n0.126302 0.126302 0.738098 Li\n0.376857 0.376857 0.263522 Li\n0.623143 0.623143 0.736477 Li\n0.873698 0.873698 0.261902 Li\n0.373211 0.864123 0.265479 Li\n0.500000 0.500000 0.500000 Li\n0.249956 0.249956 0.000400 Mn\n0.750044 0.750044 0.999600 Mn\n0.000000 0.000000 0.500000 Co\n0.749476 0.250524 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.250524 0.749476 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.448373 0.944861 0.884431 O\n0.703196 0.169693 0.387818 O\n0.944861 0.448373 0.884431 O\n0.941071 0.941071 0.892441 O\n0.172482 0.172482 0.387292 O\n0.441944 0.441944 0.888416 O\n0.695417 0.695417 0.386931 O\n0.169693 0.703196 0.387818 O\n0.830307 0.296804 0.612182 O\n0.055139 0.551627 0.115569 O\n0.296804 0.830307 0.612182 O\n0.304583 0.304583 0.613069 O\n0.558056 0.558056 0.111584 O\n0.827518 0.827518 0.612708 O\n0.058929 0.058929 0.107559 O\n0.551627 0.055139 0.115569 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-540072",
"created_at": "2022-09-04T14:43:06.257017Z",
"structure_string": "Fe2 P8 O24\n1.0\n3.704025 7.684868 0.000000\n-3.704025 7.684868 0.000000\n0.000000 5.149143 8.100129\nFe P O\n2 8 24\ndirect\n0.864553 0.135447 0.250000 Fe\n0.135447 0.864553 0.750000 Fe\n0.435983 0.296694 0.145073 P\n0.034260 0.698465 0.165158 P\n0.296694 0.435983 0.645073 P\n0.703306 0.564017 0.354927 P\n0.698465 0.034260 0.665158 P\n0.301535 0.965740 0.334842 P\n0.564017 0.703306 0.854927 P\n0.965740 0.301535 0.834842 P\n0.198110 0.600839 0.727949 O\n0.042099 0.736243 0.992299 O\n0.134912 0.994969 0.294913 O\n0.865088 0.005031 0.705087 O\n0.263757 0.957901 0.507701 O\n0.502144 0.644978 0.039207 O\n0.349243 0.147396 0.205513 O\n0.005031 0.865088 0.205087 O\n0.644978 0.502144 0.539207 O\n0.497856 0.355022 0.960793 O\n0.231486 0.485318 0.221773 O\n0.485318 0.231486 0.721773 O\n0.994969 0.134912 0.794913 O\n0.801890 0.399161 0.272051 O\n0.852604 0.650757 0.294487 O\n0.355022 0.497856 0.460793 O\n0.768514 0.514682 0.778227 O\n0.399161 0.801890 0.772051 O\n0.650757 0.852604 0.794487 O\n0.600839 0.198110 0.227949 O\n0.736243 0.042099 0.492299 O\n0.514682 0.768514 0.278227 O\n0.957901 0.263757 0.007701 O\n0.147396 0.349243 0.705513 O\n",
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"elements": [
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"formula_full": "Fe2 P8 O24",
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{
"id": "mp-1205548",
"created_at": "2022-09-04T14:43:06.263348Z",
"structure_string": "K2 Sr2 I6\n1.0\n2.393989 -7.815041 0.000000\n2.393989 7.815041 0.000000\n0.000000 0.000000 12.171983\nK Sr I\n2 2 6\ndirect\n0.246926 0.753074 0.250000 K\n0.753074 0.246926 0.750000 K\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.639733 0.360267 0.058923 I\n0.360267 0.639733 0.941077 I\n0.360267 0.639733 0.558923 I\n0.639733 0.360267 0.441077 I\n0.917781 0.082219 0.250000 I\n0.082219 0.917781 0.750000 I\n",
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"volume": 455.45423444788247,
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"formula_full": "K2 Sr2 I6",
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{
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"created_at": "2022-09-04T14:43:06.276401Z",
"structure_string": "V4 O4 F12\n1.0\n5.830825 0.000000 0.000000\n0.000000 5.830825 0.000000\n0.000000 0.000000 8.175850\nV O F\n4 4 12\ndirect\n0.001095 0.274035 0.020406 V\n0.274035 0.998905 0.770406 V\n0.725965 0.001095 0.270406 V\n0.998905 0.725965 0.520406 V\n0.022215 0.769241 0.723789 O\n0.230759 0.022215 0.973789 O\n0.769241 0.977785 0.473789 O\n0.977785 0.230759 0.223789 O\n0.015654 0.219401 0.769043 F\n0.224424 0.534244 0.480123 F\n0.225507 0.472927 0.008965 F\n0.219401 0.984346 0.519043 F\n0.465756 0.224424 0.730123 F\n0.472927 0.774493 0.758965 F\n0.527073 0.225507 0.258965 F\n0.534244 0.775576 0.230123 F\n0.780599 0.015654 0.019043 F\n0.774493 0.527073 0.508965 F\n0.775576 0.465756 0.980123 F\n0.984346 0.780599 0.269043 F\n",
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{
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"structure_string": "Ce17 O32\n1.0\n21.747143 -0.062794 62.622706\n12.369433 3.140048 39.042724\n0.017098 -0.007780 10.308415\nCe O\n17 32\ndirect\n0.989118 0.021212 0.986817 Ce\n0.062285 0.979890 0.060902 Ce\n0.107374 0.015401 0.998472 Ce\n0.190479 0.978143 0.982223 Ce\n0.245714 0.987553 0.992585 Ce\n0.283698 0.012447 0.007415 Ce\n0.338933 0.021857 0.017777 Ce\n0.422038 0.984599 0.001528 Ce\n0.467127 0.020110 0.939098 Ce\n0.540294 0.978788 0.013183 Ce\n0.565603 0.044874 0.965077 Ce\n0.642510 0.009842 0.992644 Ce\n0.707949 0.997185 0.997129 Ce\n0.764706 0.000000 0.000000 Ce\n0.821462 0.002815 0.002871 Ce\n0.886902 0.990158 0.007356 Ce\n0.963808 0.955126 0.034923 Ce\n0.069865 0.257723 0.242414 O\n0.166638 0.206362 0.198905 O\n0.194867 0.245996 0.249362 O\n0.284471 0.191454 0.278936 O\n0.329054 0.200319 0.299707 O\n0.372656 0.243346 0.245116 O\n0.033677 0.771990 0.722360 O\n0.411663 0.285028 0.210959 O\n0.117749 0.714972 0.789041 O\n0.495735 0.228010 0.277640 O\n0.156756 0.756654 0.754884 O\n0.527871 0.278317 0.231690 O\n0.200358 0.799681 0.700293 O\n0.607743 0.239930 0.250434 O\n0.667815 0.238894 0.258888 O\n0.244941 0.808546 0.721064 O\n0.334544 0.754004 0.750638 O\n0.705885 0.285184 0.221955 O\n0.362774 0.793638 0.801095 O\n0.742877 0.310997 0.225268 O\n0.839459 0.245165 0.265786 O\n0.459546 0.742277 0.757586 O\n0.861592 0.291719 0.311105 O\n0.955075 0.250755 0.245917 O\n0.574336 0.749245 0.754083 O\n0.667820 0.708281 0.688895 O\n0.689952 0.754835 0.734214 O\n0.786535 0.689003 0.774732 O\n0.823527 0.714816 0.778045 O\n0.861597 0.761106 0.741112 O\n0.921669 0.760070 0.749566 O\n0.001541 0.721683 0.768310 O\n",
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{
"id": "mp-1036104",
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"structure_string": "Mg14 Mn1 Cr1 O16\n1.0\n4.284151 0.000000 0.000000\n0.000000 8.524366 0.000000\n0.000000 0.000000 8.656396\nMg Mn Cr O\n14 1 1 16\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.748667 0.000000 Mg\n0.500000 0.251333 0.000000 Mg\n0.500000 0.749580 0.500000 Mg\n0.500000 0.250420 0.500000 Mg\n0.500000 0.000000 0.747516 Mg\n0.500000 0.500000 0.747057 Mg\n0.500000 0.000000 0.252484 Mg\n0.500000 0.500000 0.252943 Mg\n0.000000 0.748330 0.746835 Mg\n0.000000 0.251670 0.746835 Mg\n0.000000 0.748330 0.253165 Mg\n0.000000 0.251670 0.253165 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.743611 O\n0.000000 0.500000 0.735735 O\n0.000000 0.000000 0.256389 O\n0.000000 0.500000 0.264265 O\n0.500000 0.750173 0.751369 O\n0.500000 0.249827 0.751369 O\n0.500000 0.750173 0.248631 O\n0.500000 0.249827 0.248631 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.743931 0.000000 O\n0.000000 0.256069 0.000000 O\n0.000000 0.751693 0.500000 O\n0.000000 0.248307 0.500000 O\n",
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{
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{
"id": "mp-1106047",
"created_at": "2022-09-04T14:43:06.294863Z",
"structure_string": "Mg4 Co2 B4 Ir10\n1.0\n9.446889 0.000000 0.000000\n0.000000 9.446889 0.000000\n0.000000 0.000000 2.896575\nMg Co B Ir\n4 2 4 10\ndirect\n0.823460 0.323460 0.000000 Mg\n0.176540 0.676540 0.000000 Mg\n0.323460 0.176540 0.000000 Mg\n0.676540 0.823460 0.000000 Mg\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.626383 0.126383 0.000000 B\n0.373617 0.873617 0.000000 B\n0.126383 0.373617 0.000000 B\n0.873617 0.626383 0.000000 B\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.714330 0.570584 0.500000 Ir\n0.285670 0.429416 0.500000 Ir\n0.214330 0.929416 0.500000 Ir\n0.785670 0.070584 0.500000 Ir\n0.429416 0.714330 0.500000 Ir\n0.570584 0.285670 0.500000 Ir\n0.070584 0.214330 0.500000 Ir\n0.929416 0.785670 0.500000 Ir\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mg",
"Co",
"B",
"Ir"
],
"chemical_system": "B-Co-Ir-Mg",
"density": 14.006926934085339,
"density_atomic": 0.07736910851114068,
"volume": 258.5011044442902,
"volume_molar": 7.783650187894886,
"formula_full": "Mg4 Co2 B4 Ir10",
"formula_reduced": "Mg2CoB2Ir5",
"formula_anonymous": "AB2C2D5",
"energy": -143.37799183,
"energy_per_atom": -7.168899591500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.37799183,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9746995,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.492000Z",
"spacegroup": 127
},
{
"id": "mp-1191831",
"created_at": "2022-09-04T14:43:06.312179Z",
"structure_string": "Nd6 Ga2 Ni2 S14\n1.0\n4.934699 -8.547150 0.000000\n4.934699 8.547150 0.000000\n0.000000 0.000000 6.201633\nNd Ga Ni S\n6 2 2 14\ndirect\n0.847348 0.626050 0.680182 Nd\n0.778702 0.152652 0.680182 Nd\n0.373950 0.221298 0.680182 Nd\n0.152652 0.373950 0.180182 Nd\n0.221298 0.847348 0.180182 Nd\n0.626050 0.778702 0.180182 Nd\n0.333333 0.666667 0.605516 Ga\n0.666667 0.333333 0.105516 Ga\n0.000000 0.000000 0.992664 Ni\n0.000000 0.000000 0.492664 Ni\n0.569298 0.479562 0.955823 S\n0.910264 0.430702 0.955823 S\n0.520438 0.089736 0.955823 S\n0.430702 0.520438 0.455823 S\n0.089736 0.569298 0.455823 S\n0.479562 0.910264 0.455823 S\n0.333333 0.666667 0.970110 S\n0.666667 0.333333 0.470110 S\n0.132053 0.906113 0.755436 S\n0.774060 0.867947 0.755436 S\n0.093887 0.225940 0.755436 S\n0.867947 0.093887 0.255436 S\n0.225940 0.132053 0.255436 S\n0.906113 0.774060 0.255436 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Nd",
"Ga",
"Ni",
"S"
],
"chemical_system": "Ga-Nd-Ni-S",
"density": 4.987249320494615,
"density_atomic": 0.04587680777499316,
"volume": 523.140147799954,
"volume_molar": 13.126765030243863,
"formula_full": "Nd6 Ga2 Ni2 S14",
"formula_reduced": "Nd3GaNiS7",
"formula_anonymous": "ABC3D7",
"energy": -146.466866,
"energy_per_atom": -6.102786083333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.424866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9994183,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.647000Z",
"spacegroup": 173
},
{
"id": "mp-780204",
"created_at": "2022-09-04T14:43:06.316040Z",
"structure_string": "Li2 Mn2 P8 H8 O28\n1.0\n2.461446 6.815665 0.064057\n-4.037151 0.618939 7.757109\n6.414361 1.095691 8.028813\nLi Mn P H O\n2 2 8 8 28\ndirect\n0.000038 0.999966 0.000113 Li\n0.999859 0.500307 0.499793 Li\n0.499771 0.499921 0.500017 Mn\n0.499808 0.999897 0.999902 Mn\n0.219655 0.985764 0.315411 P\n0.219566 0.485691 0.815602 P\n0.780509 0.014258 0.684427 P\n0.780467 0.514266 0.184552 P\n0.625688 0.917249 0.310375 P\n0.625664 0.417383 0.810401 P\n0.374304 0.082634 0.689648 P\n0.374380 0.582748 0.189519 P\n0.787626 0.166320 0.276091 H\n0.787684 0.666473 0.775991 H\n0.212361 0.833478 0.724050 H\n0.212431 0.333616 0.223908 H\n0.970657 0.835213 0.534916 H\n0.970614 0.335082 0.035050 H\n0.029479 0.164922 0.464975 H\n0.029522 0.664836 0.965134 H\n0.254364 0.979490 0.163841 O\n0.254489 0.479425 0.664044 O\n0.745678 0.020512 0.836001 O\n0.745522 0.520499 0.336186 O\n0.159443 0.142357 0.325851 O\n0.159355 0.642319 0.826014 O\n0.840614 0.857647 0.673929 O\n0.840563 0.357651 0.174149 O\n0.696634 0.935329 0.148270 O\n0.696373 0.435535 0.648303 O\n0.303462 0.064598 0.851752 O\n0.303481 0.564668 0.351619 O\n0.412510 0.261099 0.558027 O\n0.412851 0.761190 0.057801 O\n0.586603 0.738674 0.442296 O\n0.587466 0.238860 0.941977 O\n0.423929 0.983537 0.344139 O\n0.423675 0.483277 0.844520 O\n0.576289 0.016702 0.655635 O\n0.576318 0.516736 0.155616 O\n0.770715 0.035663 0.332914 O\n0.770765 0.535792 0.832830 O\n0.229246 0.964164 0.667214 O\n0.229290 0.464276 0.167097 O\n0.062128 0.814171 0.448193 O\n0.062058 0.314100 0.948288 O\n0.937977 0.185875 0.551724 O\n0.938121 0.685831 0.051891 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "H-Li-Mn-O-P",
"density": 2.4949259761427625,
"density_atomic": 0.08714289743666082,
"volume": 550.8194174389077,
"volume_molar": 6.910650135746461,
"formula_full": "Li2 Mn2 P8 H8 O28",
"formula_reduced": "LiMnP4(H2O7)2",
"formula_anonymous": "ABC4D4E14",
"energy": -339.41607018,
"energy_per_atom": -7.07116812875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.84407018,
"band_gap": 1.5253,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.34e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.660000Z",
"spacegroup": 2
}
]
}