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{
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"results": [
{
"id": "mp-1195152",
"created_at": "2022-09-04T14:40:07.454617Z",
"structure_string": "Ba12 V16 Zn4 O56\n1.0\n14.171976 0.000000 0.000000\n0.000000 7.367600 0.000000\n0.000000 4.634982 13.450245\nBa V Zn O\n12 16 4 56\ndirect\n0.730742 0.556554 0.702384 Ba\n0.230742 0.443446 0.797616 Ba\n0.269258 0.443446 0.297616 Ba\n0.769258 0.556554 0.202384 Ba\n0.895031 0.230689 0.014355 Ba\n0.395031 0.769311 0.485645 Ba\n0.104969 0.769311 0.985645 Ba\n0.604969 0.230689 0.514355 Ba\n0.945642 0.115062 0.716269 Ba\n0.445642 0.884938 0.783731 Ba\n0.054358 0.884938 0.283731 Ba\n0.554358 0.115062 0.216269 Ba\n0.687852 0.983658 0.768005 V\n0.187852 0.016342 0.731995 V\n0.312148 0.016342 0.231995 V\n0.812148 0.983658 0.268005 V\n0.831548 0.803729 0.948475 V\n0.331548 0.196271 0.551525 V\n0.168452 0.196271 0.051525 V\n0.668452 0.803729 0.448475 V\n0.973645 0.601386 0.737755 V\n0.473645 0.398614 0.762245 V\n0.026355 0.398614 0.262245 V\n0.526355 0.601386 0.237755 V\n0.112586 0.615418 0.548117 V\n0.612586 0.384582 0.951883 V\n0.887414 0.384582 0.451883 V\n0.387414 0.615418 0.048117 V\n0.599514 0.893773 0.007037 Zn\n0.099514 0.106227 0.492963 Zn\n0.400486 0.106227 0.992963 Zn\n0.900486 0.893773 0.507037 Zn\n0.625120 0.897993 0.688722 O\n0.125120 0.102007 0.811278 O\n0.374880 0.102007 0.311278 O\n0.874880 0.897993 0.188722 O\n0.608983 0.996007 0.858263 O\n0.108983 0.003993 0.641737 O\n0.391017 0.003993 0.141737 O\n0.891017 0.996007 0.358263 O\n0.743603 0.192944 0.700496 O\n0.243603 0.807056 0.799504 O\n0.256397 0.807056 0.299504 O\n0.756397 0.192944 0.200496 O\n0.778286 0.807237 0.828411 O\n0.278286 0.192763 0.671589 O\n0.221714 0.192763 0.171589 O\n0.721714 0.807237 0.328411 O\n0.872074 0.587246 0.022047 O\n0.372074 0.412754 0.477953 O\n0.127926 0.412754 0.977953 O\n0.627926 0.587246 0.522047 O\n0.749504 0.880517 0.016192 O\n0.249504 0.119483 0.483808 O\n0.250496 0.119483 0.983808 O\n0.750496 0.880517 0.516192 O\n0.924568 0.963046 0.921150 O\n0.424568 0.036954 0.578850 O\n0.075432 0.036954 0.078850 O\n0.575432 0.963046 0.421150 O\n0.025640 0.695006 0.818335 O\n0.525640 0.304994 0.681665 O\n0.974360 0.304994 0.181665 O\n0.474360 0.695006 0.318335 O\n0.902339 0.411027 0.798817 O\n0.402339 0.588973 0.701183 O\n0.097661 0.588973 0.201183 O\n0.597661 0.411027 0.298817 O\n0.902388 0.777659 0.656718 O\n0.402388 0.222341 0.843282 O\n0.097612 0.222341 0.343282 O\n0.597612 0.777659 0.156718 O\n0.058987 0.497073 0.672449 O\n0.558987 0.502927 0.827551 O\n0.941013 0.502927 0.327551 O\n0.441013 0.497073 0.172449 O\n0.224414 0.656077 0.575683 O\n0.724414 0.343923 0.924317 O\n0.775586 0.343923 0.424317 O\n0.275586 0.656077 0.075683 O\n0.113475 0.474028 0.474783 O\n0.613475 0.525972 0.025217 O\n0.886525 0.525972 0.525217 O\n0.386525 0.474028 0.974783 O\n0.053757 0.837252 0.486334 O\n0.553756 0.162748 0.013666 O\n0.946243 0.162748 0.513666 O\n0.446243 0.837252 0.986334 O\n",
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"elements": [
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"density": 4.280966707517259,
"density_atomic": 0.06266081359879228,
"volume": 1404.3864888740627,
"volume_molar": 9.610696724365658,
"formula_full": "Ba12 V16 Zn4 O56",
"formula_reduced": "Ba3V4ZnO14",
"formula_anonymous": "AB3C4D14",
"energy": -690.0422350800001,
"energy_per_atom": -7.841389035000001,
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"energy_uncorrected": -624.37023508,
"band_gap": 3.0525,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:34:50.151000Z",
"spacegroup": 14
},
{
"id": "mp-23444",
"created_at": "2022-09-04T14:40:08.299460Z",
"structure_string": "As4 Cl8 F12\n1.0\n8.945345 0.000000 0.000000\n0.000000 8.945345 0.000000\n0.000000 0.000000 6.430108\nAs Cl F\n4 8 12\ndirect\n0.500000 0.000000 0.675230 As\n0.000000 0.500000 0.324770 As\n0.500000 0.500000 0.000000 As\n0.000000 0.000000 0.000000 As\n0.463337 0.685995 0.191341 Cl\n0.185995 0.036663 0.191341 Cl\n0.685995 0.536663 0.808659 Cl\n0.036663 0.814005 0.808659 Cl\n0.963337 0.185995 0.808659 Cl\n0.314005 0.463337 0.808659 Cl\n0.536663 0.314005 0.191341 Cl\n0.814005 0.963337 0.191341 Cl\n0.500000 0.000000 0.397495 F\n0.000000 0.500000 0.602505 F\n0.431616 0.813265 0.673228 F\n0.313265 0.068384 0.673228 F\n0.686735 0.931616 0.673228 F\n0.568384 0.186735 0.673228 F\n0.068384 0.686735 0.326772 F\n0.186735 0.431616 0.326772 F\n0.813265 0.568384 0.326772 F\n0.000000 0.500000 0.050329 F\n0.500000 0.000000 0.949671 F\n0.931616 0.313265 0.326772 F\n",
"nsites": 24,
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"elements": [
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"F"
],
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"density": 2.6182639498270763,
"density_atomic": 0.04664432197513892,
"volume": 514.5320798701249,
"volume_molar": 12.91076921047273,
"formula_full": "As4 Cl8 F12",
"formula_reduced": "AsCl2F3",
"formula_anonymous": "AB2C3",
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"updated_at": "2021-11-28T01:34:50.149000Z",
"spacegroup": 85
},
{
"id": "mp-1199369",
"created_at": "2022-09-04T14:40:08.657566Z",
"structure_string": "H72 Pt8 C24 Br8\n1.0\n7.415803 7.260088 0.000000\n-7.415803 7.260088 0.000000\n0.000000 1.301639 13.358150\nH Pt C Br\n72 8 24 8\ndirect\n0.623159 0.623159 0.092364 H\n0.376841 0.376841 0.907636 H\n0.537586 0.659716 0.982414 H\n0.659716 0.537586 0.982414 H\n0.462414 0.340284 0.017586 H\n0.340284 0.462414 0.017586 H\n0.973687 0.747788 0.049599 H\n0.747788 0.973687 0.049599 H\n0.026313 0.252212 0.950401 H\n0.252212 0.026313 0.950401 H\n0.838003 0.697938 0.134642 H\n0.697938 0.838003 0.134642 H\n0.161997 0.302062 0.865358 H\n0.302062 0.161997 0.865358 H\n0.898174 0.589566 0.045120 H\n0.589566 0.898174 0.045120 H\n0.101826 0.410434 0.954880 H\n0.410434 0.101826 0.954880 H\n0.519514 0.519514 0.637574 H\n0.480487 0.480487 0.362426 H\n0.604582 0.482369 0.747468 H\n0.482369 0.604582 0.747468 H\n0.395418 0.517631 0.252532 H\n0.517631 0.395418 0.252532 H\n0.842342 0.521130 0.589558 H\n0.521130 0.842342 0.589558 H\n0.157658 0.478870 0.410442 H\n0.478870 0.157658 0.410442 H\n0.690461 0.516410 0.532901 H\n0.516410 0.690461 0.532901 H\n0.309539 0.483590 0.467099 H\n0.483590 0.309539 0.467099 H\n0.808823 0.639904 0.490426 H\n0.639904 0.808823 0.490426 H\n0.191177 0.360096 0.509574 H\n0.360096 0.191177 0.509574 H\n0.171438 0.767461 0.906412 H\n0.767461 0.171438 0.906412 H\n0.828562 0.232539 0.093588 H\n0.232539 0.828562 0.093588 H\n0.167725 0.612382 0.852755 H\n0.612382 0.167725 0.852755 H\n0.832275 0.387618 0.147245 H\n0.387618 0.832275 0.147245 H\n0.290310 0.731697 0.809318 H\n0.731697 0.290310 0.809318 H\n0.709690 0.268303 0.190682 H\n0.268303 0.709690 0.190682 H\n0.094837 0.678766 0.571112 H\n0.678766 0.094837 0.571112 H\n0.905163 0.321234 0.428888 H\n0.321234 0.905163 0.428888 H\n0.248181 0.681998 0.625736 H\n0.681998 0.248181 0.625736 H\n0.751819 0.318002 0.374264 H\n0.318002 0.751819 0.374264 H\n0.126481 0.564666 0.674250 H\n0.564666 0.126481 0.674250 H\n0.873519 0.435334 0.325750 H\n0.435334 0.873519 0.325750 H\n0.166836 0.978010 0.623648 H\n0.978010 0.166836 0.623648 H\n0.833164 0.021990 0.376352 H\n0.021990 0.833164 0.376352 H\n0.227165 0.980530 0.747192 H\n0.980530 0.227165 0.747192 H\n0.772835 0.019470 0.252808 H\n0.019470 0.772835 0.252808 H\n0.293814 0.873132 0.659364 H\n0.873132 0.293814 0.659364 H\n0.706186 0.126868 0.340636 H\n0.126868 0.706186 0.340636 H\n0.766558 0.766558 0.952541 Pt\n0.233442 0.233442 0.047459 Pt\n0.699275 0.699275 0.661778 Pt\n0.300725 0.300725 0.338222 Pt\n0.063077 0.787879 0.738050 Pt\n0.787879 0.063077 0.738050 Pt\n0.936923 0.212121 0.261950 Pt\n0.212121 0.936923 0.261950 Pt\n0.630554 0.630554 0.010243 C\n0.369446 0.369446 0.989757 C\n0.882425 0.691256 0.058427 C\n0.691256 0.882425 0.058427 C\n0.117575 0.308744 0.941573 C\n0.308744 0.117575 0.941573 C\n0.559650 0.559650 0.703073 C\n0.440350 0.440350 0.296927 C\n0.767565 0.579561 0.555898 C\n0.579561 0.767565 0.555898 C\n0.232435 0.420439 0.444102 C\n0.420439 0.232435 0.444102 C\n0.189296 0.716155 0.837817 C\n0.716155 0.189296 0.837817 C\n0.810704 0.283845 0.162183 C\n0.283845 0.810704 0.162183 C\n0.143934 0.663544 0.640842 C\n0.663544 0.143934 0.640842 C\n0.856066 0.336456 0.359158 C\n0.336456 0.856066 0.359158 C\n0.205508 0.920127 0.685896 C\n0.920127 0.205508 0.685896 C\n0.794492 0.079873 0.314104 C\n0.079873 0.794492 0.314104 C\n0.944603 0.944603 0.866446 Br\n0.055397 0.055397 0.133554 Br\n0.883731 0.883731 0.613899 Br\n0.116269 0.116269 0.386101 Br\n0.863604 0.621558 0.804335 Br\n0.621558 0.863604 0.804335 Br\n0.136396 0.378442 0.195665 Br\n0.378442 0.136396 0.195665 Br\n",
"nsites": 112,
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"elements": [
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"C",
"Br"
],
"chemical_system": "Br-C-H-Pt",
"density": 2.9562211977825914,
"density_atomic": 0.07786488418392774,
"volume": 1438.3890912293705,
"volume_molar": 7.734090691992633,
"formula_full": "H72 Pt8 C24 Br8",
"formula_reduced": "H9PtC3Br",
"formula_anonymous": "ABC3D9",
"energy": -545.75822198,
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"updated_at": "2021-11-28T01:34:54.480000Z",
"spacegroup": 12
},
{
"id": "mp-977128",
"created_at": "2022-09-04T14:40:25.879262Z",
"structure_string": "Na1 Ru3\n1.0\n-1.936642 1.936642 3.930088\n1.936642 -1.936642 3.930088\n1.936642 1.936642 -3.930088\nNa Ru\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n",
"nsites": 4,
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"elements": [
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"density": 9.186959215817277,
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"spacegroup": 139
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{
"id": "mp-1175268",
"created_at": "2022-09-04T14:40:07.396964Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n5.012588 -0.148784 -0.272409\n-2.210775 4.501145 -0.272430\n-0.270621 -0.420436 19.537614\nLi Mn Co O\n14 8 2 24\ndirect\n0.666660 0.333339 0.999991 Li\n0.666661 0.333340 0.500010 Li\n0.413997 0.080661 0.122347 Li\n0.414747 0.081410 0.622487 Li\n0.919339 0.586003 0.377651 Li\n0.918586 0.585251 0.877515 Li\n0.078064 0.422155 0.123965 Li\n0.077765 0.422545 0.624147 Li\n0.577844 0.921933 0.376034 Li\n0.577459 0.922237 0.875854 Li\n0.755491 0.744723 0.123966 Li\n0.755872 0.744415 0.624149 Li\n0.255278 0.244511 0.376033 Li\n0.255580 0.244120 0.875853 Li\n0.998658 0.001366 0.000032 Mn\n0.998637 0.001343 0.499970 Mn\n0.334681 0.665299 0.499970 Mn\n0.334703 0.665321 0.000032 Mn\n0.499088 0.500904 0.250000 Mn\n0.499939 0.500057 0.749999 Mn\n0.834246 0.165764 0.250000 Mn\n0.833404 0.166602 0.749998 Mn\n0.166666 0.833332 0.750001 Co\n0.166666 0.833335 0.250000 Co\n0.058443 0.725111 0.056011 O\n0.058467 0.725138 0.556057 O\n0.274891 0.941556 0.443988 O\n0.274868 0.941534 0.943943 O\n0.560425 0.227094 0.309409 O\n0.564535 0.231186 0.809839 O\n0.772907 0.439573 0.190591 O\n0.768808 0.435471 0.690161 O\n0.689632 0.999666 0.054840 O\n0.689531 0.999468 0.554857 O\n0.332977 0.356272 0.054841 O\n0.332779 0.356172 0.554858 O\n0.000335 0.310367 0.445160 O\n0.000532 0.310471 0.945143 O\n0.643730 0.667023 0.445158 O\n0.643831 0.667220 0.945141 O\n0.229759 0.568133 0.308317 O\n0.230300 0.569227 0.807927 O\n0.901462 0.896436 0.308315 O\n0.902539 0.896986 0.807929 O\n0.431860 0.770243 0.191685 O\n0.430783 0.769697 0.692072 O\n0.103560 0.098542 0.191682 O\n0.103017 0.097448 0.692073 O\n",
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"volume": 433.2185781201788,
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"formula_full": "Li14 Mn8 Co2 O24",
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{
"id": "mp-1207240",
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"structure_string": "Sm2 I2 F1\n1.0\n4.087216 0.000000 0.000000\n0.000000 4.087216 0.000000\n0.000000 0.000000 14.332690\nSm I F\n2 2 1\ndirect\n0.500000 0.500000 0.158904 Sm\n0.500000 0.500000 0.841096 Sm\n0.500000 0.500000 0.644179 I\n0.500000 0.500000 0.355821 I\n0.500000 0.500000 0.000000 F\n",
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"formula_full": "Sm2 I2 F1",
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{
"id": "mp-1147570",
"created_at": "2022-09-04T14:40:07.409095Z",
"structure_string": "Ba1 Ni1 C4 Br1\n1.0\n4.998616 0.000000 0.000000\n0.000000 4.998616 0.000000\n0.000000 0.000000 5.024495\nBa Ni C Br\n1 1 4 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ni\n0.375184 0.000000 0.000000 C\n0.624816 0.000000 0.000000 C\n0.000000 0.375184 0.000000 C\n0.000000 0.624816 0.000000 C\n0.000000 0.000000 0.500000 Br\n",
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"C",
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],
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"formula_full": "Ba1 Ni1 C4 Br1",
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