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{
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"results": [
{
"id": "mp-1443952",
"created_at": "2022-09-04T14:46:30.534628Z",
"structure_string": "Ca1 Co2 N2\n1.0\n3.461382 0.000000 0.000000\n0.000000 3.461382 0.000000\n0.000000 0.000000 6.048485\nCa Co N\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.699469 Co\n0.500000 0.500000 0.300531 Co\n0.500000 0.000000 0.283067 N\n0.000000 0.500000 0.716933 N\n",
"nsites": 5,
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"density": 4.261061514328763,
"density_atomic": 0.06899606689016462,
"volume": 72.46789890153507,
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"formula_full": "Ca1 Co2 N2",
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{
"id": "mp-779053",
"created_at": "2022-09-04T14:46:30.546161Z",
"structure_string": "Li8 Mn3 Fe5 B8 O24\n1.0\n5.237379 0.000000 0.000000\n0.137748 6.064890 0.000000\n0.237515 2.309101 15.981991\nLi Mn Fe B O\n8 3 5 8 24\ndirect\n0.846813 0.064219 0.389469 Li\n0.152047 0.435367 0.111205 Li\n0.652599 0.188150 0.859942 Li\n0.348317 0.312885 0.639248 Li\n0.652531 0.688293 0.357234 Li\n0.347492 0.811673 0.142867 Li\n0.846664 0.562547 0.890833 Li\n0.151682 0.936469 0.608098 Li\n0.167068 0.022782 0.789702 Mn\n0.667774 0.772114 0.541160 Mn\n0.332966 0.725069 0.960666 Mn\n0.662958 0.270036 0.042227 Fe\n0.337068 0.228803 0.458208 Fe\n0.162654 0.521911 0.293380 Fe\n0.838637 0.475487 0.709995 Fe\n0.837361 0.977267 0.207006 Fe\n0.328756 0.039379 0.297023 B\n0.828303 0.287694 0.547272 B\n0.670707 0.461251 0.203018 B\n0.171942 0.213000 0.953633 B\n0.830309 0.785747 0.048471 B\n0.329072 0.537404 0.796596 B\n0.169635 0.714183 0.451550 B\n0.670430 0.963687 0.702601 B\n0.588893 0.013500 0.307454 O\n0.183060 0.169803 0.345951 O\n0.703278 0.176422 0.489979 O\n0.296301 0.326287 0.010639 O\n0.785680 0.081375 0.759444 O\n0.815463 0.329552 0.154225 O\n0.318162 0.081968 0.905544 O\n0.088994 0.262729 0.557271 O\n0.410027 0.486858 0.192705 O\n0.911934 0.238076 0.942682 O\n0.683996 0.417536 0.596636 O\n0.207220 0.423742 0.739012 O\n0.796753 0.574899 0.258979 O\n0.318120 0.581416 0.403967 O\n0.090242 0.763369 0.061847 O\n0.589026 0.513242 0.808138 O\n0.909302 0.736703 0.438894 O\n0.680586 0.917963 0.095743 O\n0.181338 0.667500 0.844432 O\n0.203255 0.926961 0.240352 O\n0.714476 0.671747 0.990856 O\n0.287603 0.827855 0.508669 O\n0.821445 0.828862 0.656852 O\n0.411057 0.986224 0.688323 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.173008655550887,
"density_atomic": 0.09455258893075273,
"volume": 507.6540002003927,
"volume_molar": 6.369091347049652,
"formula_full": "Li8 Mn3 Fe5 B8 O24",
"formula_reduced": "Li8Mn3Fe5(BO3)8",
"formula_anonymous": "A3B5C8D8E24",
"energy": -372.59830834,
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"updated_at": "2021-11-28T01:37:30.556000Z",
"spacegroup": 1
},
{
"id": "mp-753980",
"created_at": "2022-09-04T14:46:30.509599Z",
"structure_string": "Li4 Mn2 Te1 W1 O12\n1.0\n5.323987 -0.036325 -0.025478\n5.856556 8.894340 -0.051299\n5.856240 6.011923 4.134470\nLi Mn Te W O\n4 2 1 1 12\ndirect\n0.290593 0.005901 0.278851 Li\n0.281067 0.494403 0.292874 Li\n0.782483 0.998262 0.789090 Li\n0.788358 0.501249 0.782799 Li\n0.500491 0.000686 0.500999 Mn\n0.502850 0.499129 0.501476 Mn\n0.000468 0.501357 0.999328 Te\n0.001887 0.998936 0.002215 W\n0.377125 0.303020 0.119856 O\n0.240880 0.114935 0.630734 O\n0.132589 0.315511 0.734040 O\n0.872784 0.198703 0.226602 O\n0.367032 0.802774 0.132878 O\n0.729473 0.370762 0.378325 O\n0.231478 0.628001 0.620601 O\n0.631293 0.187065 0.862111 O\n0.120119 0.823117 0.732799 O\n0.863669 0.691943 0.244563 O\n0.735829 0.883617 0.365927 O\n0.620733 0.680628 0.875135 O\n",
"nsites": 20,
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"elements": [
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"W",
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],
"chemical_system": "Li-Mn-O-Te-W",
"density": 5.356284940831877,
"density_atomic": 0.1006322444098515,
"volume": 198.74345561194778,
"volume_molar": 5.984305324119808,
"formula_full": "Li4 Mn2 Te1 W1 O12",
"formula_reduced": "Li4Mn2TeWO12",
"formula_anonymous": "ABC2D4E12",
"energy": -141.46278946,
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"updated_at": "2021-11-28T01:37:42.106000Z",
"spacegroup": 1
},
{
"id": "mp-756662",
"created_at": "2022-09-04T14:46:30.517142Z",
"structure_string": "Al3 Cr3 Sb2 O16\n1.0\n2.908762 4.996249 0.000000\n-2.908762 4.996249 0.000000\n0.000000 0.076161 9.295929\nAl Cr Sb O\n3 3 2 16\ndirect\n0.167560 0.167560 0.797214 Al\n0.831121 0.334610 0.296004 Al\n0.334610 0.831121 0.296004 Al\n0.661714 0.166220 0.783084 Cr\n0.166220 0.661714 0.783084 Cr\n0.830176 0.830176 0.275244 Cr\n0.330203 0.330203 0.505595 Sb\n0.661289 0.661289 0.009371 Sb\n0.666597 0.170606 0.396505 O\n0.480447 0.480447 0.659668 O\n0.334687 0.334687 0.890550 O\n0.003723 0.003723 0.699618 O\n0.998428 0.998428 0.198907 O\n0.170606 0.666597 0.396505 O\n0.474585 0.044959 0.664826 O\n0.044959 0.474585 0.664826 O\n0.831765 0.831765 0.897838 O\n0.163474 0.163474 0.393937 O\n0.960351 0.525642 0.162048 O\n0.525642 0.960351 0.162048 O\n0.674501 0.674501 0.388860 O\n0.838579 0.330401 0.897580 O\n0.525564 0.525564 0.169811 O\n0.330401 0.838579 0.897580 O\n",
"nsites": 24,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "Al-Cr-O-Sb",
"density": 4.525987666926791,
"density_atomic": 0.08882519829969926,
"volume": 270.19359888196567,
"volume_molar": 6.779766187159066,
"formula_full": "Al3 Cr3 Sb2 O16",
"formula_reduced": "Al3Cr3(SbO8)2",
"formula_anonymous": "A2B3C3D16",
"energy": -182.11502518,
"energy_per_atom": -7.588126049166667,
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"updated_at": "2021-11-28T01:37:42.250000Z",
"spacegroup": 8
},
{
"id": "mp-676553",
"created_at": "2022-09-04T14:46:30.525482Z",
"structure_string": "Rb2 Cr2 I6\n1.0\n4.052895 6.995314 0.000000\n-4.052895 6.995314 0.000000\n0.000000 0.650444 6.995045\nRb Cr I\n2 2 6\ndirect\n0.338108 0.338108 0.740322 Rb\n0.661892 0.661892 0.259678 Rb\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.833849 0.833849 0.809474 I\n0.840185 0.322804 0.720907 I\n0.322804 0.840185 0.720907 I\n0.677196 0.159815 0.279093 I\n0.159815 0.677196 0.279093 I\n0.166151 0.166151 0.190526 I\n",
"nsites": 10,
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"elements": [
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"Cr",
"I"
],
"chemical_system": "Cr-I-Rb",
"density": 4.338747844534471,
"density_atomic": 0.025211978358298484,
"volume": 396.6368627596618,
"volume_molar": 23.886030181434855,
"formula_full": "Rb2 Cr2 I6",
"formula_reduced": "RbCrI3",
"formula_anonymous": "ABC3",
"energy": -40.37549546,
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"updated_at": "2021-11-28T01:37:37.245000Z",
"spacegroup": 12
},
{
"id": "mp-738657",
"created_at": "2022-09-04T14:46:30.543796Z",
"structure_string": "K6 Gd2 H12 C12 O30\n1.0\n8.644784 0.000000 0.000000\n-1.106109 9.403358 0.000000\n-0.315837 -1.403308 9.702828\nK Gd H C O\n6 2 12 12 30\ndirect\n0.711972 0.856874 0.887066 K\n0.288028 0.143126 0.112934 K\n0.949828 0.680803 0.612046 K\n0.050172 0.319197 0.387954 K\n0.650944 0.211400 0.699549 K\n0.349056 0.788600 0.300451 K\n0.773980 0.638864 0.216851 Gd\n0.226020 0.361136 0.783149 Gd\n0.740644 0.882698 0.466911 H\n0.259356 0.117302 0.533089 H\n0.635411 0.745519 0.493864 H\n0.364589 0.254481 0.506136 H\n0.612647 0.000664 0.212402 H\n0.387353 0.999336 0.787598 H\n0.575263 0.123675 0.324803 H\n0.424737 0.876325 0.675197 H\n0.856591 0.140755 0.042355 H\n0.143409 0.859245 0.957645 H\n0.725397 0.234049 0.017032 H\n0.274603 0.765951 0.982968 H\n0.526252 0.423847 0.998425 C\n0.473748 0.576153 0.001575 C\n0.033204 0.460142 0.056302 C\n0.966796 0.539858 0.943698 C\n0.932044 0.969270 0.212174 C\n0.067956 0.030730 0.787826 C\n0.035880 0.914845 0.322635 C\n0.964120 0.085155 0.677365 C\n0.678031 0.386243 0.395929 C\n0.321969 0.613757 0.604071 C\n0.514121 0.422841 0.349235 C\n0.485879 0.577159 0.650765 C\n0.649111 0.413904 0.067956 O\n0.350889 0.586096 0.932044 O\n0.558223 0.680731 0.073313 O\n0.441777 0.319269 0.926687 O\n0.983794 0.487928 0.176738 O\n0.016206 0.512072 0.823262 O\n0.869411 0.625588 0.979531 O\n0.130589 0.374412 0.020469 O\n0.811842 0.882869 0.164128 O\n0.188158 0.117131 0.835872 O\n0.002070 0.782710 0.338155 O\n0.997930 0.217290 0.661845 O\n0.791223 0.486640 0.394583 O\n0.208777 0.513360 0.605417 O\n0.515632 0.540598 0.301157 O\n0.484368 0.459402 0.698843 O\n0.972638 0.090986 0.178182 O\n0.027362 0.909014 0.821818 O\n0.145498 0.001858 0.383338 O\n0.854502 0.998142 0.616662 O\n0.691247 0.265251 0.430580 O\n0.308753 0.734749 0.569420 O\n0.394557 0.335875 0.362068 O\n0.605443 0.664125 0.637932 O\n0.677774 0.796454 0.417658 O\n0.322226 0.203546 0.582342 O\n0.525356 0.044402 0.254298 O\n0.474644 0.955598 0.745702 O\n0.777217 0.154525 0.971162 O\n0.222783 0.845475 0.028838 O\n",
"nsites": 62,
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],
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"density": 2.495400604019152,
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"formula_full": "K6 Gd2 H12 C12 O30",
"formula_reduced": "K3GdH6(C2O5)3",
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"energy": -448.41355663,
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"updated_at": "2021-11-28T01:37:33.037000Z",
"spacegroup": 2
},
{
"id": "mp-1245822",
"created_at": "2022-09-04T14:46:30.546150Z",
"structure_string": "Co4 Pt8\n1.0\n5.812757 -0.002045 -0.002139\n-0.002044 5.812391 0.000294\n-0.002138 0.000293 5.812063\nCo Pt\n4 8\ndirect\n0.999999 0.500001 0.500000 Co\n0.500001 0.499999 0.999998 Co\n0.500000 0.999999 0.500001 Co\n0.000001 0.000001 0.000000 Co\n0.370646 0.130942 0.869745 Pt\n0.130878 0.869779 0.370690 Pt\n0.869739 0.370550 0.130986 Pt\n0.630437 0.630475 0.630516 Pt\n0.369564 0.369526 0.369485 Pt\n0.130260 0.629450 0.869014 Pt\n0.869122 0.130221 0.629310 Pt\n0.629354 0.869059 0.130254 Pt\n",
"nsites": 12,
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"elements": [
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],
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"density": 15.190991139396568,
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"volume": 196.36640488064114,
"volume_molar": 9.854551089386431,
"formula_full": "Co4 Pt8",
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"updated_at": "2021-11-28T01:37:37.398000Z",
"spacegroup": 205
},
{
"id": "mp-1195386",
"created_at": "2022-09-04T14:46:30.508409Z",
"structure_string": "Fe3 C12 N6 O27\n1.0\n5.091234 8.919530 0.000000\n-5.091234 8.919530 0.000000\n0.000000 0.035690 7.695550\nFe C N O\n3 12 6 27\ndirect\n0.617862 0.382138 0.000000 Fe\n0.383392 0.997746 0.971688 Fe\n0.002254 0.616608 0.028312 Fe\n0.658806 0.400589 0.400090 C\n0.406099 0.956899 0.407760 C\n0.956869 0.652042 0.417310 C\n0.599411 0.341194 0.599910 C\n0.347958 0.043131 0.582690 C\n0.043101 0.593901 0.592240 C\n0.302135 0.610553 0.999324 C\n0.605584 0.088236 0.989395 C\n0.088659 0.303633 0.996520 C\n0.389447 0.697865 0.000676 C\n0.696367 0.911341 0.003480 C\n0.911764 0.394416 0.010605 C\n0.584744 0.716766 0.303552 N\n0.283234 0.415256 0.696448 N\n0.350051 0.317224 0.279300 N\n0.682776 0.649949 0.720700 N\n0.998191 0.000145 0.254344 N\n0.999855 0.001809 0.745656 N\n0.610101 0.370469 0.267400 O\n0.377041 0.013397 0.264123 O\n0.039956 0.596660 0.280127 O\n0.629531 0.389899 0.732600 O\n0.403340 0.960044 0.719873 O\n0.986603 0.622959 0.735877 O\n0.728260 0.462275 0.441058 O\n0.507515 0.798465 0.434275 O\n0.819904 0.740894 0.428535 O\n0.537725 0.271740 0.558942 O\n0.259106 0.180096 0.571465 O\n0.201535 0.492485 0.565725 O\n0.389254 0.468049 0.000558 O\n0.463900 0.143178 0.974552 O\n0.144817 0.388715 0.996088 O\n0.531951 0.610746 0.999442 O\n0.611285 0.855183 0.003912 O\n0.856822 0.536100 0.025448 O\n0.159438 0.681050 0.995568 O\n0.673645 0.161611 0.993091 O\n0.161102 0.160955 0.987707 O\n0.318950 0.840562 0.004432 O\n0.839045 0.838898 0.012293 O\n0.838389 0.326355 0.006909 O\n0.754697 0.997702 0.499642 O\n0.002298 0.245303 0.500358 O\n0.245232 0.754768 0.500000 O\n",
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"volume": 698.9316201721479,
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"formula_full": "Fe3 C12 N6 O27",
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"energy": -340.79211758,
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{
"id": "mp-1232999",
"created_at": "2022-09-04T14:46:30.510265Z",
"structure_string": "Li1 O8\n1.0\n4.186247 -0.244124 1.953214\n1.245880 4.573912 2.302835\n0.320558 0.240761 6.046316\nLi O\n1 8\ndirect\n0.335782 0.722154 0.427706 Li\n0.807571 0.353932 0.817313 O\n0.115178 0.324165 0.728895 O\n0.117089 0.675063 0.228026 O\n0.802038 0.719897 0.319106 O\n0.785360 0.162634 0.243493 O\n0.127241 0.894795 0.735493 O\n0.093065 0.127082 0.163264 O\n0.816677 0.948849 0.824798 O\n",
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"elements": [
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],
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