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"results": [
{
"id": "mp-756862",
"created_at": "2022-09-04T14:44:19.633712Z",
"structure_string": "Li7 Fe5 O12\n1.0\n4.382485 2.622330 0.000000\n-4.382485 2.622330 0.000000\n0.000000 1.464108 9.556343\nLi Fe O\n7 5 12\ndirect\n0.748520 0.251480 0.000000 Li\n0.828230 0.656050 0.757991 Li\n0.667059 0.840697 0.244204 Li\n0.343950 0.171770 0.242009 Li\n0.159303 0.332941 0.755796 Li\n0.253919 0.746081 0.500000 Li\n0.077038 0.922962 0.000000 Li\n0.921962 0.078038 0.500000 Fe\n0.999974 0.511765 0.241870 Fe\n0.488235 0.000026 0.758130 Fe\n0.579327 0.420673 0.500000 Fe\n0.421126 0.578874 0.000000 Fe\n0.074956 0.253959 0.116243 O\n0.746041 0.925044 0.883757 O\n0.842866 0.339991 0.629497 O\n0.660009 0.157134 0.370503 O\n0.709421 0.546961 0.122448 O\n0.453039 0.290579 0.877552 O\n0.564577 0.729441 0.616914 O\n0.270559 0.435423 0.383086 O\n0.360147 0.839077 0.126984 O\n0.160923 0.639853 0.873016 O\n0.227265 0.058447 0.620721 O\n0.941553 0.772735 0.379279 O\n",
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"formula_full": "Li7 Fe5 O12",
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{
"id": "mp-1187040",
"created_at": "2022-09-04T14:44:21.617385Z",
"structure_string": "Sm1 Eu1 Hg2\n1.0\n0.000000 3.847221 3.847221\n3.847221 0.000000 3.847221\n3.847221 3.847221 0.000000\nSm Eu Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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"Eu",
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"volume": 113.88627798970353,
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"formula_full": "Sm1 Eu1 Hg2",
"formula_reduced": "SmEuHg2",
"formula_anonymous": "ABC2",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:40.634000Z",
"spacegroup": 225
},
{
"id": "mp-1312729",
"created_at": "2022-09-04T14:44:19.610215Z",
"structure_string": "Li6 Ti2 Cr4 O12\n1.0\n-0.001084 -1.544525 2.521929\n8.582241 -8.295860 -5.071684\n3.490276 4.148879 2.532475\nLi Ti Cr O\n6 2 4 12\ndirect\n0.000007 0.666574 0.834633 Li\n0.499992 0.166771 0.332068 Li\n0.000003 0.998472 0.496149 Li\n0.499856 0.497754 0.994178 Li\n0.000128 0.335447 0.172115 Li\n0.499996 0.834975 0.670776 Li\n0.999295 0.664266 0.336601 Ti\n0.500624 0.169177 0.830031 Ti\n0.500402 0.500438 0.500172 Cr\n0.999648 0.332792 0.666706 Cr\n0.999666 0.000285 0.001357 Cr\n0.500375 0.833034 0.165265 Cr\n0.000046 0.502808 0.265153 O\n0.499048 0.005734 0.769933 O\n0.001001 0.827590 0.396818 O\n0.500028 0.330706 0.901639 O\n0.999800 0.839662 0.936550 O\n0.499747 0.339648 0.437955 O\n0.000256 0.493688 0.728741 O\n0.500212 0.993629 0.230125 O\n0.002049 0.170584 0.591363 O\n0.501162 0.671727 0.098583 O\n0.998940 0.161512 0.067953 O\n0.497719 0.662730 0.575144 O\n",
"nsites": 24,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.9883145537924083,
"density_atomic": 0.10727251807800689,
"volume": 223.72924985826825,
"volume_molar": 5.6138709782320895,
"formula_full": "Li6 Ti2 Cr4 O12",
"formula_reduced": "Li3TiCr2O6",
"formula_anonymous": "AB2C3D6",
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"updated_at": "2021-11-28T01:36:32.221000Z",
"spacegroup": 11
},
{
"id": "mp-1096017",
"created_at": "2022-09-04T14:44:15.956845Z",
"structure_string": "Na1 Hg2 Sb1\n1.0\n-6.044120 6.155135 8.693754\n6.044120 -6.155135 8.693754\n6.044120 6.155135 -8.693754\nNa Hg Sb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.245599 0.245599 Hg\n0.000000 0.754401 0.754401 Hg\n0.000000 0.500000 0.500000 Sb\n",
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"volume": 1293.7131704298479,
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"formula_full": "Na1 Hg2 Sb1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:32.983000Z",
"spacegroup": 71
},
{
"id": "mp-698271",
"created_at": "2022-09-04T14:44:15.959594Z",
"structure_string": "Ca6 Ni4 H16 C20 S16 O52\n1.0\n11.337725 -11.422651 0.000000\n11.337725 11.422651 0.000000\n0.000000 0.000000 7.272740\nCa Ni H C S O\n6 4 16 20 16 52\ndirect\n0.636274 0.363726 0.500000 Ca\n0.136274 0.863726 0.000000 Ca\n0.863726 0.136274 0.000000 Ca\n0.363726 0.636274 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.500000 0.537801 Ni\n0.000000 0.500000 0.037801 Ni\n0.500000 0.000000 0.962199 Ni\n0.500000 0.000000 0.462199 Ni\n0.738994 0.339495 0.141437 H\n0.160505 0.761006 0.641437 H\n0.839495 0.238994 0.641437 H\n0.261006 0.660505 0.141437 H\n0.761006 0.160505 0.358563 H\n0.339495 0.738994 0.858563 H\n0.660505 0.261006 0.858563 H\n0.238994 0.839495 0.358563 H\n0.687901 0.423329 0.130795 H\n0.076671 0.812099 0.630795 H\n0.923329 0.187901 0.630795 H\n0.312099 0.576671 0.130795 H\n0.812099 0.076671 0.369205 H\n0.423329 0.687901 0.869205 H\n0.576671 0.312099 0.869205 H\n0.187901 0.923329 0.369205 H\n0.840417 0.389951 0.551794 C\n0.110049 0.659583 0.051794 C\n0.889951 0.340417 0.051794 C\n0.159583 0.610049 0.551794 C\n0.659583 0.110049 0.948206 C\n0.389951 0.840417 0.448206 C\n0.610049 0.159583 0.448206 C\n0.340417 0.889951 0.948206 C\n0.806521 0.479089 0.549536 C\n0.020911 0.693479 0.049536 C\n0.979089 0.306521 0.049536 C\n0.193479 0.520911 0.549536 C\n0.693479 0.020911 0.950464 C\n0.479089 0.806521 0.450464 C\n0.520911 0.193479 0.450464 C\n0.306521 0.979089 0.950464 C\n0.500000 0.500000 0.606583 C\n0.000000 0.000000 0.106583 C\n0.000000 0.000000 0.893417 C\n0.500000 0.500000 0.393417 C\n0.944833 0.372746 0.536017 S\n0.127254 0.555167 0.036017 S\n0.872746 0.444833 0.036017 S\n0.055167 0.627254 0.536017 S\n0.555167 0.127254 0.963983 S\n0.372746 0.944833 0.463983 S\n0.627254 0.055167 0.463983 S\n0.444833 0.872746 0.963983 S\n0.875445 0.561765 0.546598 S\n0.938235 0.624555 0.046598 S\n0.061765 0.375445 0.046598 S\n0.124555 0.438235 0.546598 S\n0.624555 0.938235 0.953402 S\n0.561765 0.875445 0.453402 S\n0.438235 0.124555 0.453402 S\n0.375445 0.061765 0.953402 S\n0.788317 0.332293 0.564603 O\n0.167707 0.711683 0.064603 O\n0.832293 0.288317 0.064603 O\n0.211683 0.667707 0.564603 O\n0.711683 0.167707 0.935397 O\n0.332293 0.788317 0.435397 O\n0.667707 0.211683 0.435397 O\n0.288317 0.832293 0.935397 O\n0.730103 0.487192 0.550973 O\n0.012808 0.769897 0.050973 O\n0.987192 0.230103 0.050973 O\n0.269897 0.512808 0.550973 O\n0.769897 0.012808 0.949027 O\n0.487192 0.730103 0.449027 O\n0.512808 0.269897 0.449027 O\n0.230103 0.987192 0.949027 O\n0.547863 0.450137 0.690010 O\n0.049863 0.952137 0.190010 O\n0.950137 0.047863 0.190010 O\n0.452137 0.549863 0.690010 O\n0.952137 0.049863 0.809990 O\n0.450137 0.547863 0.309990 O\n0.549863 0.452137 0.309990 O\n0.047863 0.950137 0.809990 O\n0.693993 0.371586 0.199738 O\n0.128414 0.806007 0.699738 O\n0.871586 0.193993 0.699738 O\n0.306007 0.628414 0.199738 O\n0.806007 0.128414 0.300262 O\n0.371586 0.693993 0.800262 O\n0.628414 0.306007 0.800262 O\n0.193993 0.871586 0.300262 O\n0.648808 0.547840 0.048304 O\n0.952160 0.851192 0.548304 O\n0.047840 0.148808 0.548304 O\n0.351192 0.452160 0.048304 O\n0.851192 0.952160 0.451696 O\n0.547840 0.648808 0.951696 O\n0.452160 0.351192 0.951696 O\n0.148808 0.047840 0.451696 O\n0.654404 0.654404 0.500000 O\n0.845596 0.845596 0.000000 O\n0.154404 0.154404 0.000000 O\n0.345596 0.345596 0.500000 O\n0.691646 0.614336 0.040655 O\n0.885664 0.808354 0.540655 O\n0.114336 0.191646 0.540655 O\n0.308354 0.385664 0.040655 O\n0.808354 0.885664 0.459345 O\n0.614336 0.691646 0.959345 O\n0.385664 0.308354 0.959345 O\n0.191646 0.114336 0.459345 O\n",
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"elements": [
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],
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"volume_molar": 9.95100478914958,
"formula_full": "Ca6 Ni4 H16 C20 S16 O52",
"formula_reduced": "Ca3Ni2H8C10(S4O13)2",
"formula_anonymous": "A2B3C8D8E10F26",
"energy": -718.81841109,
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{
"id": "mp-1181681",
"created_at": "2022-09-04T14:44:21.626626Z",
"structure_string": "K3 Na1 Fe1 Cl6\n1.0\n6.551226 4.419431 0.000000\n-6.551226 4.419431 0.000000\n0.000000 3.877921 5.823212\nK Na Fe Cl\n3 1 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Fe\n0.007226 0.277604 0.693437 Cl\n0.730842 0.730842 0.970723 Cl\n0.277604 0.007226 0.693437 Cl\n0.992774 0.722396 0.306563 Cl\n0.269158 0.269158 0.029277 Cl\n0.722396 0.992774 0.306563 Cl\n",
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"elements": [
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],
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"density": 2.013395471054629,
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"volume": 337.1953184995398,
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"formula_full": "K3 Na1 Fe1 Cl6",
"formula_reduced": "K3NaFeCl6",
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"energy": -44.94479797,
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{
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"structure_string": "K8 V4 O4 F16\n1.0\n5.751436 0.000000 0.000000\n0.000000 7.551043 0.000000\n0.000000 0.000000 11.715905\nK V O F\n8 4 4 16\ndirect\n0.002360 0.236182 0.223495 K\n0.997640 0.736182 0.276505 K\n0.502360 0.263818 0.776505 K\n0.497640 0.763818 0.723495 K\n0.003748 0.920171 0.910595 K\n0.996252 0.420171 0.589405 K\n0.503748 0.579829 0.089405 K\n0.496252 0.079829 0.410595 K\n0.027524 0.433022 0.934292 V\n0.972476 0.933022 0.565708 V\n0.527524 0.066978 0.065708 V\n0.472476 0.566978 0.434292 V\n0.233152 0.567685 0.886944 O\n0.766848 0.067685 0.613056 O\n0.733152 0.932315 0.113056 O\n0.266848 0.432315 0.386944 O\n0.993146 0.525799 0.090562 F\n0.006854 0.025799 0.409438 F\n0.493146 0.974201 0.909438 F\n0.506854 0.474201 0.590562 F\n0.242314 0.249169 0.999967 F\n0.757686 0.749169 0.500033 F\n0.742314 0.250831 0.000033 F\n0.257686 0.750831 0.499967 F\n0.992361 0.277739 0.804450 F\n0.007639 0.777739 0.695550 F\n0.492361 0.222261 0.195550 F\n0.507639 0.722261 0.304450 F\n0.256886 0.934524 0.112181 F\n0.743114 0.434524 0.387819 F\n0.756886 0.565476 0.887819 F\n0.243114 0.065476 0.612181 F\n",
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{
"id": "mp-754939",
"created_at": "2022-09-04T14:44:15.970841Z",
"structure_string": "Li6 Cr2 Fe6 O16\n1.0\n5.198350 0.000000 0.000000\n0.826610 7.816993 0.000000\n2.570808 0.871352 7.398217\nLi Cr Fe O\n6 2 6 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.998750 0.617641 0.120107 Li\n0.999639 0.117164 0.625062 Li\n0.000000 0.500000 0.500000 Li\n0.000361 0.882836 0.374938 Li\n0.001250 0.382359 0.879893 Li\n0.491109 0.687689 0.437706 Cr\n0.508891 0.312311 0.562294 Cr\n0.495955 0.433336 0.186553 Fe\n0.517001 0.813136 0.056946 Fe\n0.505462 0.064037 0.307560 Fe\n0.494538 0.935963 0.692440 Fe\n0.482999 0.186864 0.943054 Fe\n0.504045 0.566664 0.813447 Fe\n0.276646 0.021810 0.151488 O\n0.275779 0.413786 0.018124 O\n0.275051 0.654696 0.287524 O\n0.293226 0.281620 0.412231 O\n0.284461 0.901480 0.514819 O\n0.269742 0.159730 0.771380 O\n0.287417 0.516207 0.641752 O\n0.715457 0.219293 0.095176 O\n0.284543 0.780707 0.904824 O\n0.712583 0.483793 0.358248 O\n0.730258 0.840270 0.228620 O\n0.715539 0.098520 0.485181 O\n0.706774 0.718380 0.587769 O\n0.724949 0.345304 0.712476 O\n0.724221 0.586214 0.981876 O\n0.723354 0.978190 0.848512 O\n",
"nsites": 30,
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"volume": 300.62999212037374,
"volume_molar": 6.034787097421939,
"formula_full": "Li6 Cr2 Fe6 O16",
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{
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{
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{
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{
"id": "mp-818591",
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"structure_string": "Mn2 V4 Pb4 O16\n1.0\n-0.000197 6.637602 -0.000101\n7.480171 -0.000224 -0.364373\n-3.902745 0.000201 -8.253932\nMn V Pb O\n2 4 4 16\ndirect\n0.499927 0.000256 0.999836 Mn\n0.999450 0.999451 0.000054 Mn\n0.250024 0.554494 0.847986 V\n0.749936 0.445640 0.152026 V\n0.249948 0.954510 0.665646 V\n0.749944 0.045479 0.334393 V\n0.250050 0.735300 0.261150 Pb\n0.749960 0.264384 0.738731 Pb\n0.250370 0.351911 0.476438 Pb\n0.750372 0.648062 0.523577 Pb\n0.249769 0.711703 0.540779 O\n0.749849 0.288359 0.459255 O\n0.250054 0.070039 0.534743 O\n0.749986 0.930073 0.465355 O\n0.250116 0.455952 0.986488 O\n0.749958 0.544156 0.013511 O\n0.249873 0.813044 0.953077 O\n0.749848 0.187104 0.046922 O\n0.472617 0.012294 0.780785 O\n0.527689 0.987659 0.218916 O\n0.972518 0.987685 0.219178 O\n0.027607 0.012357 0.781084 O\n0.457311 0.476103 0.717546 O\n0.542737 0.524082 0.282560 O\n0.957253 0.523977 0.282433 O\n0.042835 0.475925 0.717530 O\n",
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]
}