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{
"id": "mp-1219910",
"created_at": "2022-09-04T14:40:29.386229Z",
"structure_string": "Pr2 Al1 Si1\n1.0\n2.252938 -5.719312 0.000000\n2.252938 5.719312 0.000000\n0.000000 0.000000 4.104451\nPr Al Si\n2 1 1\ndirect\n0.358942 0.641058 0.000000 Pr\n0.643949 0.356051 0.500000 Pr\n0.066306 0.933694 0.000000 Al\n0.930803 0.069197 0.500000 Si\n",
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{
"id": "mp-1265992",
"created_at": "2022-09-04T14:40:57.958816Z",
"structure_string": "Zn2 Cr2 Si2 O10\n1.0\n3.586119 0.019896 -4.067935\n3.300126 -6.263082 0.005765\n0.094794 0.049321 -8.132494\nZn Cr Si O\n2 2 2 10\ndirect\n0.401584 0.239704 0.729738 Zn\n0.602736 0.727974 0.258304 Zn\n0.497752 0.486902 0.997264 Cr\n0.499932 0.986328 0.994587 Cr\n0.542413 0.229722 0.320331 Si\n0.453943 0.741616 0.672111 Si\n0.519157 0.039667 0.225280 O\n0.662613 0.387201 0.147174 O\n0.479887 0.932035 0.764397 O\n0.329620 0.587113 0.849174 O\n0.891617 0.606176 0.340421 O\n0.121942 0.835171 0.680196 O\n0.106581 0.361990 0.652989 O\n0.877865 0.134383 0.309491 O\n0.490194 0.737426 0.075489 O\n0.508896 0.233721 0.915070 O\n",
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],
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"volume": 180.11279699103406,
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"formula_full": "Zn2 Cr2 Si2 O10",
"formula_reduced": "ZnCrSiO5",
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},
{
"id": "mp-758535",
"created_at": "2022-09-04T14:40:53.070741Z",
"structure_string": "Li4 Fe4 P8 O28\n1.0\n8.050714 0.000000 0.000000\n0.000000 5.099280 0.000000\n0.000000 4.769017 13.396324\nLi Fe P O\n4 4 8 28\ndirect\n0.779437 0.043694 0.746591 Li\n0.279437 0.956306 0.753409 Li\n0.720563 0.043694 0.246591 Li\n0.220563 0.956306 0.253409 Li\n0.847866 0.689360 0.116812 Fe\n0.347866 0.310640 0.383188 Fe\n0.652134 0.689360 0.616812 Fe\n0.152134 0.310640 0.883188 Fe\n0.706856 0.322490 0.476002 P\n0.466453 0.565544 0.178902 P\n0.966453 0.434456 0.321098 P\n0.206856 0.677510 0.023998 P\n0.793144 0.322490 0.976002 P\n0.033547 0.565544 0.678902 P\n0.533547 0.434456 0.821098 P\n0.293144 0.677510 0.523998 P\n0.542784 0.201772 0.777570 O\n0.863625 0.689327 0.258761 O\n0.327950 0.401119 0.507577 O\n0.090922 0.729032 0.101499 O\n0.142107 0.531062 0.336834 O\n0.891616 0.329879 0.434020 O\n0.210104 0.921050 0.924130 O\n0.391616 0.670121 0.065980 O\n0.710104 0.078950 0.575870 O\n0.642107 0.468938 0.163166 O\n0.590922 0.270968 0.398501 O\n0.363625 0.310673 0.241239 O\n0.827950 0.598881 0.992423 O\n0.042784 0.798228 0.722430 O\n0.957216 0.201772 0.277570 O\n0.172050 0.401119 0.007577 O\n0.636375 0.689327 0.758761 O\n0.409078 0.729032 0.601499 O\n0.357893 0.531062 0.836834 O\n0.289896 0.921050 0.424130 O\n0.608384 0.329879 0.934020 O\n0.789896 0.078950 0.075870 O\n0.108384 0.670121 0.565980 O\n0.857893 0.468938 0.663166 O\n0.909078 0.270968 0.898501 O\n0.672050 0.598881 0.492423 O\n0.136375 0.310673 0.741239 O\n0.457216 0.798228 0.222430 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.8591190928792747,
"density_atomic": 0.08000622430772435,
"volume": 549.9572112135273,
"volume_molar": 7.5270903134202545,
"formula_full": "Li4 Fe4 P8 O28",
"formula_reduced": "LiFeP2O7",
"formula_anonymous": "ABC2D7",
"energy": -332.05311903,
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"updated_at": "2021-11-28T01:34:57.551000Z",
"spacegroup": 14
},
{
"id": "mp-1221966",
"created_at": "2022-09-04T14:40:29.587688Z",
"structure_string": "Mn6 Co3 As6 Rh3\n1.0\n0.000000 0.000000 -3.629801\n-3.105710 -5.446254 0.000000\n-9.525093 5.566537 0.000000\nMn Co As Rh\n6 3 6 3\ndirect\n0.500000 0.587360 0.001701 Mn\n0.500000 0.091596 0.497466 Mn\n0.500000 0.207714 0.206310 Mn\n0.500000 0.702161 0.698816 Mn\n0.500000 0.701241 0.298390 Mn\n0.500000 0.204859 0.798264 Mn\n0.000000 0.262124 0.002342 Co\n0.000000 0.757160 0.496493 Co\n0.000000 0.372595 0.370578 Co\n0.000000 0.003901 0.340552 As\n0.000000 0.488976 0.838115 As\n0.000000 0.487786 0.170783 As\n0.000000 0.990800 0.659589 As\n0.500000 0.020473 0.001998 As\n0.500000 0.507311 0.490149 As\n0.000000 0.871271 0.868831 Rh\n0.000000 0.869850 0.132642 Rh\n0.000000 0.372621 0.626980 Rh\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Mn",
"Co",
"As",
"Rh"
],
"chemical_system": "As-Co-Mn-Rh",
"density": 8.364961879943513,
"density_atomic": 0.0716982902038436,
"volume": 251.05201182377786,
"volume_molar": 8.399280851577636,
"formula_full": "Mn6 Co3 As6 Rh3",
"formula_reduced": "Mn2CoAs2Rh",
"formula_anonymous": "ABC2D2",
"energy": -131.76682527,
"energy_per_atom": -7.320379181666667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:57.551000Z",
"spacegroup": 6
},
{
"id": "mp-555315",
"created_at": "2022-09-04T14:40:57.241717Z",
"structure_string": "Zr6 Cd6 Ag2 F40\n1.0\n5.378519 -9.315867 0.000000\n5.378519 9.315867 0.000000\n0.000000 0.000000 8.520951\nZr Cd Ag F\n6 6 2 40\ndirect\n0.584627 0.722462 0.250000 Zr\n0.862165 0.584627 0.750000 Zr\n0.415373 0.277538 0.750000 Zr\n0.137835 0.415373 0.250000 Zr\n0.277538 0.862165 0.250000 Zr\n0.722462 0.137835 0.750000 Zr\n0.162678 0.433915 0.750000 Cd\n0.566085 0.728763 0.750000 Cd\n0.837322 0.566085 0.250000 Cd\n0.728763 0.162678 0.250000 Cd\n0.271237 0.837322 0.750000 Cd\n0.433915 0.271237 0.250000 Cd\n0.000000 0.000000 0.250000 Ag\n0.000000 0.000000 0.750000 Ag\n0.366530 0.550135 0.250000 F\n0.720189 0.145417 0.987761 F\n0.765000 0.965007 0.750000 F\n0.775364 0.719434 0.750000 F\n0.000000 0.000000 0.000000 F\n0.200006 0.235000 0.750000 F\n0.034993 0.799994 0.750000 F\n0.055930 0.775364 0.250000 F\n0.279811 0.854583 0.487761 F\n0.145417 0.425228 0.487761 F\n0.633470 0.449865 0.750000 F\n0.940698 0.413138 0.250000 F\n0.799994 0.765000 0.250000 F\n0.854583 0.574772 0.987761 F\n0.574772 0.720189 0.012239 F\n0.235000 0.034993 0.250000 F\n0.719434 0.944070 0.250000 F\n0.816395 0.366530 0.750000 F\n0.224636 0.280566 0.250000 F\n0.472440 0.059302 0.250000 F\n0.279811 0.854583 0.012239 F\n0.527560 0.940698 0.750000 F\n0.425228 0.279811 0.987761 F\n0.413138 0.472440 0.750000 F\n0.145417 0.425228 0.012239 F\n0.720189 0.145417 0.512239 F\n0.280566 0.055930 0.750000 F\n0.854583 0.574772 0.512239 F\n0.059302 0.586862 0.750000 F\n0.449865 0.816395 0.250000 F\n0.000000 0.000000 0.500000 F\n0.586862 0.527560 0.250000 F\n0.550135 0.183605 0.750000 F\n0.944070 0.224636 0.750000 F\n0.425228 0.279811 0.512239 F\n0.666667 0.333333 0.250000 F\n0.965007 0.200006 0.250000 F\n0.574772 0.720189 0.487761 F\n0.183605 0.633470 0.250000 F\n0.333333 0.666667 0.750000 F\n",
"nsites": 54,
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"Ag",
"F"
],
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"density": 4.27336981345574,
"density_atomic": 0.06323968667445878,
"volume": 853.8941737326711,
"volume_molar": 9.522723904374148,
"formula_full": "Zr6 Cd6 Ag2 F40",
"formula_reduced": "Zr3Cd3AgF20",
"formula_anonymous": "AB3C3D20",
"energy": -313.68245735,
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"updated_at": "2021-11-28T01:34:57.550000Z",
"spacegroup": 176
},
{
"id": "mp-1093651",
"created_at": "2022-09-04T14:40:52.666028Z",
"structure_string": "Cu1 Si1 Ir2\n1.0\n-4.611839 4.942561 6.959663\n4.611839 -4.942561 6.959663\n4.611839 4.942561 -6.959663\nCu Si Ir\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Si\n0.000000 0.230967 0.230967 Ir\n0.000000 0.769033 0.769033 Ir\n",
"nsites": 4,
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"elements": [
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],
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"density": 1.2457802156072797,
"density_atomic": 0.00630355597454788,
"volume": 634.5624622278219,
"volume_molar": 95.53561171370318,
"formula_full": "Cu1 Si1 Ir2",
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"energy": -16.36272871,
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"updated_at": "2021-11-28T01:34:57.549000Z",
"spacegroup": 71
},
{
"id": "mp-1244934",
"created_at": "2022-09-04T14:40:19.153762Z",
"structure_string": "Ga50 N50\n1.0\n11.231575 0.566771 0.014541\n0.552065 12.410931 -0.310176\n0.025548 -0.301053 11.399489\nGa N\n50 50\ndirect\n0.066153 0.690940 0.631082 Ga\n0.291099 0.672098 0.352073 Ga\n0.018427 0.568920 0.055816 Ga\n0.831353 0.755604 0.579091 Ga\n0.167087 0.212531 0.179211 Ga\n0.519111 0.521874 0.768114 Ga\n0.423962 0.748660 0.816984 Ga\n0.128804 0.009448 0.099261 Ga\n0.455383 0.456143 0.510980 Ga\n0.933299 0.128695 0.215707 Ga\n0.222659 0.938500 0.833569 Ga\n0.212506 0.170273 0.875657 Ga\n0.775710 0.445709 0.903200 Ga\n0.879629 0.325961 0.069133 Ga\n0.088560 0.310389 0.381035 Ga\n0.514547 0.961722 0.815742 Ga\n0.892744 0.114797 0.492029 Ga\n0.548117 0.616170 0.034743 Ga\n0.615694 0.545953 0.399464 Ga\n0.839556 0.002354 0.657919 Ga\n0.021657 0.718228 0.315065 Ga\n0.562308 0.704426 0.272879 Ga\n0.936429 0.348826 0.625443 Ga\n0.584604 0.151508 0.958935 Ga\n0.421856 0.253081 0.286632 Ga\n0.546905 0.883827 0.067536 Ga\n0.143961 0.472298 0.212556 Ga\n0.887831 0.553470 0.463761 Ga\n0.376415 0.862334 0.568542 Ga\n0.833124 0.975732 0.984753 Ga\n0.949376 0.587463 0.778868 Ga\n0.682039 0.309305 0.618879 Ga\n0.991240 0.167352 0.731385 Ga\n0.151636 0.515802 0.489831 Ga\n0.400793 0.060414 0.061563 Ga\n0.986447 0.177436 0.956950 Ga\n0.652449 0.891788 0.631158 Ga\n0.673118 0.684756 0.857261 Ga\n0.306824 0.631747 0.605562 Ga\n0.808668 0.558194 0.186450 Ga\n0.820929 0.346164 0.358005 Ga\n0.791420 0.762613 0.108378 Ga\n0.021761 0.908114 0.753708 Ga\n0.426538 0.281623 0.734632 Ga\n0.343591 0.879082 0.296058 Ga\n0.248413 0.603133 0.919001 Ga\n0.071335 0.923078 0.299477 Ga\n0.547851 0.704850 0.554168 Ga\n0.745659 0.561312 0.634337 Ga\n0.963797 0.776335 0.903738 Ga\n0.269693 0.125838 0.524325 N\n0.578326 0.213483 0.807085 N\n0.603951 0.101436 0.263394 N\n0.960963 0.050949 0.350956 N\n0.953494 0.695607 0.470763 N\n0.069033 0.628809 0.909444 N\n0.785864 0.499855 0.338549 N\n0.357633 0.613364 0.777663 N\n0.696684 0.940721 0.402653 N\n0.249204 0.773644 0.003785 N\n0.603631 0.642281 0.705925 N\n0.532922 0.756421 0.945826 N\n0.240043 0.367800 0.449943 N\n0.841183 0.457195 0.741901 N\n0.136262 0.389265 0.786647 N\n0.346721 0.335058 0.459319 N\n0.742157 0.089047 0.893180 N\n0.511926 0.083229 0.555021 N\n0.005339 0.429651 0.496011 N\n0.675259 0.656862 0.143874 N\n0.392123 0.537531 0.201100 N\n0.353180 0.455097 0.197612 N\n0.389341 0.369988 0.938391 N\n0.924461 0.675523 0.176685 N\n0.168803 0.900500 0.505450 N\n0.246522 0.032329 0.971367 N\n0.622747 0.528874 0.904808 N\n0.487382 0.831414 0.214545 N\n0.098562 0.942475 0.567940 N\n0.605722 0.362085 0.221005 N\n0.546025 0.148736 0.503336 N\n0.956761 0.055251 0.057163 N\n0.728861 0.867625 0.346340 N\n0.860590 0.270269 0.218532 N\n0.336582 0.175117 0.174129 N\n0.148691 0.591238 0.335651 N\n0.224936 0.806079 0.097048 N\n0.602183 0.380537 0.125346 N\n0.676056 0.193206 0.744118 N\n0.877179 0.477576 0.046570 N\n0.724342 0.896358 0.063741 N\n0.172937 0.156351 0.538095 N\n0.679227 0.105097 0.198904 N\n0.212570 0.412266 0.731866 N\n0.808062 0.276922 0.506057 N\n0.532097 0.391224 0.656566 N\n0.370384 0.885655 0.752719 N\n0.763619 0.123287 0.787188 N\n0.312937 0.347876 0.993586 N\n0.835325 0.690060 0.870062 N\n",
"nsites": 100,
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"elements": [
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"N"
],
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"density": 4.387677692162994,
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"volume": 1584.396663103087,
"volume_molar": 9.541459724881088,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -565.28643444,
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"spacegroup": 1
},
{
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{
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{
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{
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{
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]
}