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{
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"results": [
{
"id": "mp-755157",
"created_at": "2022-09-04T14:42:08.313869Z",
"structure_string": "Li3 Mn3 P4 O16\n1.0\n-5.010218 0.000000 0.000000\n1.831182 6.451011 0.000000\n-0.454769 -1.977396 -9.692823\nLi Mn P O\n3 3 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.003749 0.208110 0.527869 Li\n0.996251 0.791890 0.472131 Li\n0.989197 0.434550 0.842583 Mn\n0.500000 0.500000 0.000000 Mn\n0.010803 0.565450 0.157417 Mn\n0.456971 0.316014 0.274165 P\n0.418257 0.098008 0.732832 P\n0.581743 0.901992 0.267168 P\n0.543029 0.683986 0.725835 P\n0.714111 0.237405 0.709065 O\n0.746892 0.477563 0.297636 O\n0.782681 0.364200 0.006102 O\n0.733100 0.796643 0.141416 O\n0.701179 0.650934 0.851602 O\n0.522275 0.092334 0.205102 O\n0.716197 0.693900 0.601561 O\n0.756547 0.977843 0.395740 O\n0.243453 0.022157 0.604260 O\n0.283803 0.306100 0.398439 O\n0.477725 0.907666 0.794898 O\n0.298821 0.349066 0.148398 O\n0.266900 0.203357 0.858584 O\n0.217319 0.635800 0.993898 O\n0.253108 0.522437 0.702364 O\n0.285889 0.762595 0.290935 O\n",
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],
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"volume": 313.2814552629047,
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"formula_full": "Li3 Mn3 P4 O16",
"formula_reduced": "Li3Mn3(PO4)4",
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"energy": -198.42987598,
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"spacegroup": 2
},
{
"id": "mp-1360824",
"created_at": "2022-09-04T14:42:06.246772Z",
"structure_string": "Mg4 Cu4 P4 H24 O30\n1.0\n2.522958 11.339148 0.000000\n-2.522958 11.339148 0.000000\n0.000000 1.878035 10.424526\nMg Cu P H O\n4 4 4 24 30\ndirect\n0.044605 0.714793 0.465008 Mg\n0.714793 0.044605 0.965008 Mg\n0.285207 0.955395 0.034992 Mg\n0.955395 0.285207 0.534992 Mg\n0.901809 0.604650 0.367416 Cu\n0.395350 0.098191 0.132584 Cu\n0.604650 0.901809 0.867416 Cu\n0.098191 0.395350 0.632584 Cu\n0.521471 0.170220 0.272041 P\n0.170220 0.521471 0.772041 P\n0.829780 0.478529 0.227959 P\n0.478529 0.829780 0.727959 P\n0.439396 0.520583 0.356652 H\n0.770885 0.151381 0.267199 H\n0.520583 0.439396 0.856652 H\n0.962925 0.854722 0.167045 H\n0.151381 0.770885 0.767199 H\n0.854722 0.962925 0.667045 H\n0.205404 0.592190 0.087843 H\n0.592190 0.205404 0.587843 H\n0.328798 0.126561 0.430672 H\n0.873439 0.671202 0.069328 H\n0.126561 0.328798 0.930672 H\n0.671202 0.873439 0.569328 H\n0.407810 0.794596 0.412157 H\n0.794596 0.407810 0.912157 H\n0.145278 0.037075 0.332955 H\n0.848689 0.220648 0.230814 H\n0.037075 0.145278 0.832955 H\n0.479417 0.560604 0.143348 H\n0.223025 0.782057 0.430576 H\n0.220648 0.848689 0.730814 H\n0.217943 0.776975 0.069424 H\n0.560604 0.479417 0.643348 H\n0.782057 0.223025 0.930576 H\n0.776975 0.217943 0.569424 H\n0.268360 0.663312 0.410723 O\n0.663312 0.268360 0.910723 O\n0.041962 0.792242 0.077286 O\n0.784270 0.989258 0.310266 O\n0.792242 0.041962 0.577286 O\n0.464208 0.267792 0.130026 O\n0.989258 0.784270 0.810266 O\n0.278564 0.404991 0.360614 O\n0.267792 0.464208 0.630026 O\n0.404991 0.278564 0.860614 O\n0.576471 0.982005 0.281998 O\n0.727175 0.845542 0.021414 O\n0.982005 0.576471 0.781998 O\n0.154458 0.272825 0.478586 O\n0.845542 0.727175 0.521414 O\n0.017995 0.423529 0.218002 O\n0.272825 0.154458 0.978586 O\n0.423529 0.017995 0.718002 O\n0.595009 0.721436 0.139386 O\n0.732208 0.535792 0.369974 O\n0.721436 0.595009 0.639386 O\n0.010742 0.215730 0.189734 O\n0.535792 0.732208 0.869974 O\n0.207758 0.958038 0.422714 O\n0.215730 0.010742 0.689734 O\n0.958038 0.207758 0.922714 O\n0.336688 0.731640 0.089277 O\n0.700408 0.296146 0.247144 O\n0.731640 0.336688 0.589277 O\n0.299592 0.703854 0.752856 O\n",
"nsites": 66,
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"elements": [
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"P",
"H",
"O"
],
"chemical_system": "Cu-H-Mg-O-P",
"density": 2.7268684799423286,
"density_atomic": 0.11065401545657286,
"volume": 596.4537276634329,
"volume_molar": 5.442315613357422,
"formula_full": "Mg4 Cu4 P4 H24 O30",
"formula_reduced": "Mg2Cu2P2(H4O5)3",
"formula_anonymous": "A2B2C2D12E15",
"energy": -391.65983594,
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"energy_uncorrected": -371.04983594,
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"updated_at": "2021-11-28T01:35:35.284000Z",
"spacegroup": 1
},
{
"id": "mp-1100404",
"created_at": "2022-09-04T14:42:08.315385Z",
"structure_string": "V1 As1 Ru1\n1.0\n0.000000 2.885366 2.885366\n2.885366 0.000000 2.885366\n2.885366 2.885366 0.000000\nV As Ru\n1 1 1\ndirect\n0.250000 0.250000 0.250000 V\n0.000000 0.000000 0.000000 As\n0.500000 0.500000 0.500000 Ru\n",
"nsites": 3,
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"elements": [
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"density": 7.843577965456112,
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"volume": 48.043288370976406,
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"formula_full": "V1 As1 Ru1",
"formula_reduced": "VAsRu",
"formula_anonymous": "ABC",
"energy": -23.24745352,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:41.926000Z",
"spacegroup": 216
},
{
"id": "mp-1246486",
"created_at": "2022-09-04T14:42:06.253666Z",
"structure_string": "Ca14 Re2 N12\n1.0\n0.000000 -6.451151 0.000000\n-5.819991 -3.225576 -6.154962\n5.819991 -3.225576 -6.154962\nCa Re N\n14 2 12\ndirect\n0.271230 0.959060 0.040940 Ca\n0.728770 0.040940 0.959060 Ca\n0.228770 0.459060 0.540940 Ca\n0.771230 0.540940 0.459060 Ca\n0.757751 0.149276 0.594966 Ca\n0.498006 0.594966 0.149276 Ca\n0.742249 0.905034 0.350724 Ca\n0.001994 0.350724 0.905034 Ca\n0.242249 0.850724 0.405034 Ca\n0.501994 0.405034 0.850724 Ca\n0.257751 0.094966 0.649276 Ca\n0.998006 0.649276 0.094966 Ca\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.750000 0.250000 0.250000 Re\n0.250000 0.750000 0.750000 Re\n0.002300 0.082556 0.306564 N\n0.608579 0.306564 0.082556 N\n0.497700 0.193436 0.417444 N\n0.891421 0.417444 0.193436 N\n0.997700 0.917444 0.693436 N\n0.391421 0.693436 0.917444 N\n0.502300 0.806564 0.582556 N\n0.108579 0.582556 0.806564 N\n0.902336 0.345311 0.654689 N\n0.097664 0.654689 0.345311 N\n0.597664 0.845311 0.154689 N\n0.402336 0.154689 0.845311 N\n",
"nsites": 28,
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"elements": [
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"Re",
"N"
],
"chemical_system": "Ca-N-Re",
"density": 3.9577902191375927,
"density_atomic": 0.06058193479695876,
"volume": 462.18398428248304,
"volume_molar": 9.94048932273836,
"formula_full": "Ca14 Re2 N12",
"formula_reduced": "Ca7ReN6",
"formula_anonymous": "AB6C7",
"energy": -178.39325044999998,
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"spacegroup": 72
},
{
"id": "mp-758661",
"created_at": "2022-09-04T14:42:08.319215Z",
"structure_string": "Li2 Fe6 O2 F10\n1.0\n6.183700 0.000000 0.000000\n-0.168323 6.247497 0.000000\n-0.155537 -0.203791 6.270954\nLi Fe O F\n2 6 2 10\ndirect\n0.507386 0.492394 0.500527 Li\n0.997523 0.985166 0.986962 Li\n0.272202 0.087545 0.557842 Fe\n0.939575 0.452592 0.760002 Fe\n0.411719 0.732579 0.924109 Fe\n0.563643 0.239387 0.096543 Fe\n0.067034 0.576677 0.236187 Fe\n0.742871 0.946923 0.434996 Fe\n0.092244 0.675011 0.936291 O\n0.536028 0.177795 0.404206 O\n0.312109 0.086840 0.905526 F\n0.934967 0.104448 0.688516 F\n0.602696 0.441708 0.823140 F\n0.173704 0.418182 0.520521 F\n0.813866 0.617620 0.457288 F\n0.454546 0.799286 0.602238 F\n0.910835 0.294029 0.088905 F\n0.417735 0.542867 0.200233 F\n0.067824 0.927884 0.321655 F\n0.681495 0.901067 0.054312 F\n",
"nsites": 20,
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"elements": [
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"Fe",
"O",
"F"
],
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"density": 3.913339746694794,
"density_atomic": 0.08255472072666584,
"volume": 242.26355348253077,
"volume_molar": 7.294726100447942,
"formula_full": "Li2 Fe6 O2 F10",
"formula_reduced": "LiFe3OF5",
"formula_anonymous": "ABC3D5",
"energy": -131.61682939,
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"spacegroup": 1
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{
"id": "mp-1522800",
"created_at": "2022-09-04T14:42:08.328675Z",
"structure_string": "Ca1 Eu1 Hf1 W1 O6\n1.0\n0.000000 -4.096094 -4.096094\n4.096094 -0.000000 -4.096094\n4.096094 -4.096094 0.000000\nCa Eu Hf W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 W\n0.749941 0.250059 0.250059 O\n0.250059 0.749941 0.749941 O\n0.749941 0.250059 0.749941 O\n0.250059 0.749941 0.250059 O\n0.749941 0.749941 0.250059 O\n0.250059 0.250059 0.749941 O\n",
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],
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"density": 7.85721776215935,
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"volume": 137.4484160389792,
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"formula_full": "Ca1 Eu1 Hf1 W1 O6",
"formula_reduced": "CaEuHfWO6",
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"energy": -95.30291236,
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"spacegroup": 216
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{
"id": "mp-17876",
"created_at": "2022-09-04T14:42:08.331454Z",
"structure_string": "Na4 Mn4 As4 O16\n1.0\n5.245128 0.000000 0.000000\n0.000000 6.478988 0.000000\n0.000000 0.000000 10.932533\nNa Mn As O\n4 4 4 16\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.493922 0.250000 0.218673 Mn\n0.993922 0.750000 0.281327 Mn\n0.506078 0.750000 0.781327 Mn\n0.006078 0.250000 0.718673 Mn\n0.945157 0.250000 0.395229 As\n0.445157 0.750000 0.104771 As\n0.054843 0.750000 0.604771 As\n0.554843 0.250000 0.895229 As\n0.297782 0.956990 0.177851 O\n0.797782 0.043010 0.322149 O\n0.702218 0.456990 0.822149 O\n0.202218 0.543010 0.677851 O\n0.702218 0.043010 0.822149 O\n0.202218 0.956990 0.677851 O\n0.297782 0.543010 0.177851 O\n0.797782 0.456990 0.322149 O\n0.228435 0.250000 0.887767 O\n0.728435 0.750000 0.612233 O\n0.771565 0.750000 0.112233 O\n0.271565 0.250000 0.387767 O\n0.832661 0.250000 0.544223 O\n0.332661 0.750000 0.955777 O\n0.167339 0.750000 0.455777 O\n0.667339 0.250000 0.044223 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "As-Mn-Na-O",
"density": 3.8768453057198395,
"density_atomic": 0.07536574001244213,
"volume": 371.52159582560296,
"volume_molar": 7.990554805148604,
"formula_full": "Na4 Mn4 As4 O16",
"formula_reduced": "NaMnAsO4",
"formula_anonymous": "ABCD4",
"energy": -196.48116767,
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"updated_at": "2021-11-28T01:35:31.392000Z",
"spacegroup": 62
},
{
"id": "mp-758497",
"created_at": "2022-09-04T14:42:06.265137Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n5.773734 0.000000 0.000000\n1.261109 5.984864 0.000000\n1.703840 1.860571 8.882916\nLi Cu P O\n4 4 4 16\ndirect\n0.666068 0.365286 0.891208 Li\n0.173158 0.472600 0.756766 Li\n0.826842 0.527400 0.243234 Li\n0.333932 0.634714 0.108792 Li\n0.306155 0.943269 0.778242 Cu\n0.778004 0.155954 0.589060 Cu\n0.221996 0.844046 0.410940 Cu\n0.693845 0.056731 0.221758 Cu\n0.815171 0.834785 0.913723 P\n0.677102 0.704790 0.540104 P\n0.322898 0.295210 0.459896 P\n0.184829 0.165215 0.086277 P\n0.635621 0.691954 0.892741 O\n0.080152 0.714208 0.874032 O\n0.227327 0.151112 0.917566 O\n0.780312 0.080645 0.815116 O\n0.849878 0.846104 0.571436 O\n0.408376 0.773050 0.611540 O\n0.774458 0.457047 0.611862 O\n0.329089 0.257405 0.630737 O\n0.670911 0.742595 0.369263 O\n0.225542 0.542953 0.388138 O\n0.591624 0.226950 0.388460 O\n0.150122 0.153896 0.428564 O\n0.219688 0.919355 0.184884 O\n0.772673 0.848888 0.082434 O\n0.919848 0.285792 0.125968 O\n0.364379 0.308046 0.107259 O\n",
"nsites": 28,
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"elements": [
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"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.5803970975920225,
"density_atomic": 0.09122028365113458,
"volume": 306.9492757453374,
"volume_molar": 6.601756231137412,
"formula_full": "Li4 Cu4 P4 O16",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -185.31971329,
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"updated_at": "2021-11-28T01:35:46.134000Z",
"spacegroup": 2
},
{
"id": "mp-753602",
"created_at": "2022-09-04T14:42:11.289938Z",
"structure_string": "Li12 Mn4 O8 F8\n1.0\n-0.000161 -4.033377 -4.033364\n-8.882871 -2.016856 -2.016870\n-0.000010 4.107517 -4.107502\nLi Mn O F\n12 4 8 8\ndirect\n0.750101 0.500323 0.000002 Li\n0.000107 0.000309 0.500004 Li\n0.250101 0.500319 0.000002 Li\n0.500109 0.000305 0.500004 Li\n0.375496 0.750190 0.750160 Li\n0.625501 0.250188 0.250161 Li\n0.875492 0.750189 0.750159 Li\n0.125496 0.250188 0.250161 Li\n0.375496 0.750191 0.249848 Li\n0.625500 0.250189 0.749847 Li\n0.875491 0.750190 0.249848 Li\n0.125495 0.250189 0.749847 Li\n0.500070 0.000695 0.999904 Mn\n0.750075 0.500728 0.499931 Mn\n0.000097 0.000684 0.999906 Mn\n0.249834 0.500864 0.500164 Mn\n0.499993 0.500921 0.272854 O\n0.749977 0.000953 0.772852 O\n0.000007 0.500922 0.272855 O\n0.249965 0.000953 0.772854 O\n0.499989 0.500921 0.727142 O\n0.749973 0.000954 0.227156 O\n0.000002 0.500922 0.727140 O\n0.249963 0.000953 0.227156 O\n0.370179 0.260982 0.000005 F\n0.620193 0.760980 0.500003 F\n0.870186 0.260962 0.000005 F\n0.120202 0.760959 0.500004 F\n0.630262 0.740701 0.000006 F\n0.880251 0.240694 0.500003 F\n0.130253 0.740724 0.000004 F\n0.380248 0.240709 0.500004 F\n",
"nsites": 32,
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"elements": [
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