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{
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"results": [
{
"id": "mp-1221134",
"created_at": "2022-09-04T14:44:22.912392Z",
"structure_string": "Na1 Ca2 Mg5 Al1 Si7 O22 F2\n1.0\n5.332839 0.000000 0.000000\n2.551589 9.649477 0.000000\n1.285733 4.801133 9.100039\nNa Ca Mg Al Si O F\n1 2 5 1 7 22 2\ndirect\n0.003813 0.495872 0.992832 Na\n0.497820 0.276053 0.448658 Ca\n0.510340 0.708181 0.561845 Ca\n0.500955 0.092583 0.821380 Mg\n0.499954 0.912106 0.177337 Mg\n0.995632 0.002315 0.998358 Mg\n0.996752 0.179189 0.649341 Mg\n0.001175 0.822078 0.355512 Mg\n0.699026 0.364524 0.831444 Al\n0.189156 0.466212 0.653959 Si\n0.196347 0.113409 0.346106 Si\n0.804316 0.542095 0.340191 Si\n0.804536 0.882190 0.658151 Si\n0.703524 0.195416 0.170483 Si\n0.297497 0.638948 0.167240 Si\n0.300169 0.805390 0.832494 Si\n0.219159 0.612832 0.494697 O\n0.208398 0.116758 0.498426 O\n0.792989 0.386717 0.491074 O\n0.791651 0.878458 0.506892 O\n0.273411 0.293957 0.655605 O\n0.276021 0.946384 0.342505 O\n0.725708 0.711080 0.339905 O\n0.723004 0.051812 0.656452 O\n0.786831 0.186355 0.828895 O\n0.780875 0.025742 0.172668 O\n0.217447 0.805540 0.168205 O\n0.227389 0.972747 0.831047 O\n0.892542 0.497015 0.717780 O\n0.897634 0.207283 0.276320 O\n0.099226 0.521696 0.263387 O\n0.098977 0.787789 0.735306 O\n0.721886 0.341707 0.009596 O\n0.284832 0.660142 0.999728 O\n0.385142 0.470554 0.763835 O\n0.405084 0.224941 0.235989 O\n0.593491 0.541954 0.230150 O\n0.596108 0.770760 0.769393 O\n0.288081 0.100166 0.001707 F\n0.713103 0.891046 0.005107 F\n",
"nsites": 40,
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"elements": [
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"F"
],
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"density": 2.97241252952764,
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"volume": 468.27988310953106,
"volume_molar": 7.050118427904856,
"formula_full": "Na1 Ca2 Mg5 Al1 Si7 O22 F2",
"formula_reduced": "NaCa2Mg5AlSi7(O11F)2",
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"energy": -300.85081856,
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"updated_at": "2021-11-28T01:36:34.623000Z",
"spacegroup": 1
},
{
"id": "mp-698312",
"created_at": "2022-09-04T14:44:22.100729Z",
"structure_string": "K4 H4 Pt1 C6 S2 N2 O12\n1.0\n6.723595 0.000000 0.000000\n-2.289208 6.778276 0.000000\n-0.034858 -2.289326 10.984819\nK H Pt C S N O\n4 4 1 6 2 2 12\ndirect\n0.593695 0.755907 0.449142 K\n0.406305 0.244093 0.550858 K\n0.549918 0.097654 0.192345 K\n0.450082 0.902346 0.807655 K\n0.854021 0.456503 0.401073 H\n0.145979 0.543497 0.598927 H\n0.847121 0.282590 0.465937 H\n0.152879 0.717410 0.534063 H\n0.000000 0.000000 0.000000 Pt\n0.198389 0.355680 0.227798 C\n0.801611 0.644320 0.772202 C\n0.988338 0.866944 0.232641 C\n0.011662 0.133056 0.767359 C\n0.109263 0.834593 0.343632 C\n0.890737 0.165407 0.656368 C\n0.056593 0.328693 0.100017 S\n0.943407 0.671307 0.899983 S\n0.302414 0.379396 0.317890 N\n0.697586 0.620604 0.682110 N\n0.112501 0.924169 0.147436 O\n0.887499 0.075831 0.852564 O\n0.798628 0.845852 0.233771 O\n0.201372 0.154148 0.766229 O\n0.306917 0.908171 0.354428 O\n0.693083 0.091829 0.645572 O\n0.993402 0.742792 0.417785 O\n0.006598 0.257208 0.582215 O\n0.763309 0.321272 0.407617 O\n0.236691 0.678728 0.592383 O\n0.532725 0.269332 0.983730 O\n0.467275 0.730668 0.016270 O\n",
"nsites": 31,
"nelements": 7,
"elements": [
"K",
"H",
"Pt",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-K-N-O-Pt-S",
"density": 2.3606851900108206,
"density_atomic": 0.06192243049682063,
"volume": 500.6263441418321,
"volume_molar": 9.725297782536499,
"formula_full": "K4 H4 Pt1 C6 S2 N2 O12",
"formula_reduced": "K4H4PtC6S2(NO6)2",
"formula_anonymous": "AB2C2D4E4F6G12",
"energy": -197.85617485,
"energy_per_atom": -6.382457253225806,
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"energy_uncorrected": -187.88417485,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.541000Z",
"spacegroup": 2
},
{
"id": "mp-1210325",
"created_at": "2022-09-04T14:44:22.858170Z",
"structure_string": "Na8 Zr4 Ti2 Mn2 Si8 O32 F4\n1.0\n7.192017 0.000000 0.000000\n0.000000 5.663980 0.000000\n0.000000 4.145941 18.265541\nNa Zr Ti Mn Si O F\n8 4 2 2 8 32 4\ndirect\n0.653396 0.000000 0.750000 Na\n0.346604 0.000000 0.250000 Na\n0.886366 0.703165 0.929057 Na\n0.113634 0.296835 0.070943 Na\n0.886366 0.296835 0.570943 Na\n0.113634 0.703165 0.429057 Na\n0.889497 0.500000 0.750000 Na\n0.110503 0.500000 0.250000 Na\n0.378419 0.697347 0.924728 Zr\n0.621581 0.302653 0.075272 Zr\n0.378419 0.302653 0.575272 Zr\n0.621581 0.697347 0.424728 Zr\n0.392473 0.500000 0.750000 Ti\n0.607527 0.500000 0.250000 Ti\n0.152877 0.000000 0.750000 Mn\n0.847123 0.000000 0.250000 Mn\n0.658469 0.778934 0.604396 Si\n0.341531 0.221066 0.395604 Si\n0.658469 0.221066 0.895604 Si\n0.341531 0.778934 0.104396 Si\n0.886224 0.778343 0.105327 Si\n0.113776 0.221657 0.894673 Si\n0.886224 0.221657 0.394673 Si\n0.113776 0.778343 0.605327 Si\n0.593155 0.597713 0.550986 O\n0.406845 0.402287 0.449014 O\n0.593155 0.402287 0.949014 O\n0.406845 0.597713 0.050986 O\n0.173939 0.943433 0.932717 O\n0.826061 0.056567 0.067283 O\n0.173939 0.056567 0.567283 O\n0.826061 0.943433 0.432717 O\n0.595437 0.940818 0.922734 O\n0.404563 0.059182 0.077266 O\n0.595437 0.059182 0.577266 O\n0.404563 0.940818 0.422734 O\n0.824080 0.580417 0.058823 O\n0.175920 0.419583 0.941177 O\n0.824080 0.419583 0.441177 O\n0.175920 0.580417 0.558823 O\n0.372317 0.731433 0.814135 O\n0.627683 0.268567 0.185865 O\n0.372317 0.268567 0.685865 O\n0.627683 0.731433 0.314135 O\n0.885420 0.764491 0.610390 O\n0.114580 0.235509 0.389610 O\n0.885420 0.235509 0.889610 O\n0.114580 0.764491 0.110390 O\n0.584575 0.676395 0.688474 O\n0.415425 0.323605 0.311526 O\n0.584575 0.323605 0.811526 O\n0.415425 0.676395 0.188474 O\n0.810308 0.712900 0.190390 O\n0.189692 0.287100 0.809610 O\n0.810308 0.287100 0.309610 O\n0.189692 0.712900 0.690390 O\n0.920971 0.804045 0.807100 F\n0.079029 0.195955 0.192900 F\n0.920971 0.195955 0.692900 F\n0.079029 0.804045 0.307100 F\n",
"nsites": 60,
"nelements": 7,
"elements": [
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"Zr",
"Ti",
"Mn",
"Si",
"O",
"F"
],
"chemical_system": "F-Mn-Na-O-Si-Ti-Zr",
"density": 3.4973254268182474,
"density_atomic": 0.0806392154867706,
"volume": 744.054857649792,
"volume_molar": 7.468005143214683,
"formula_full": "Na8 Zr4 Ti2 Mn2 Si8 O32 F4",
"formula_reduced": "Na4Zr2TiMnSi4(O8F)2",
"formula_anonymous": "ABC2D2E4F4G16",
"energy": -479.59672292,
"energy_per_atom": -7.993278715333333,
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"updated_at": "2021-11-28T01:36:41.340000Z",
"spacegroup": 13
},
{
"id": "mp-1200735",
"created_at": "2022-09-04T14:44:21.909577Z",
"structure_string": "K4 Hg2 H8 Pt2 C12 N12 O4\n1.0\n7.793591 0.000000 0.000000\n0.000000 9.717259 0.000000\n0.000000 4.285419 10.701110\nK Hg H Pt C N O\n4 2 8 2 12 12 4\ndirect\n0.787572 0.443730 0.642004 K\n0.287572 0.556270 0.857996 K\n0.212428 0.556270 0.357996 K\n0.712428 0.443730 0.142004 K\n0.500000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.384175 0.303110 0.633838 H\n0.884175 0.696890 0.866162 H\n0.615825 0.696890 0.366162 H\n0.115825 0.303110 0.133838 H\n0.396129 0.469189 0.619749 H\n0.896129 0.530811 0.880251 H\n0.603871 0.530811 0.380251 H\n0.103871 0.469189 0.119749 H\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.019714 0.215208 0.895455 C\n0.519714 0.784792 0.604545 C\n0.980286 0.784792 0.104545 C\n0.480286 0.215208 0.395455 C\n0.038450 0.935072 0.856655 C\n0.538450 0.064928 0.643345 C\n0.961550 0.064928 0.143345 C\n0.461550 0.935072 0.356655 C\n0.530149 0.215876 0.976382 C\n0.030149 0.784124 0.523618 C\n0.469851 0.784124 0.023618 C\n0.969851 0.215876 0.476382 C\n0.026065 0.344313 0.841648 N\n0.526065 0.655687 0.658352 N\n0.973935 0.655687 0.158352 N\n0.473935 0.344313 0.341648 N\n0.057734 0.886034 0.778371 N\n0.557734 0.113966 0.721629 N\n0.942266 0.113966 0.221629 N\n0.442266 0.886034 0.278371 N\n0.548720 0.340758 0.960461 N\n0.048720 0.659242 0.539539 N\n0.451280 0.659242 0.039539 N\n0.951280 0.340758 0.460461 N\n0.334802 0.401321 0.589716 O\n0.834802 0.598679 0.910284 O\n0.665198 0.598679 0.410284 O\n0.165198 0.401321 0.089716 O\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "C-H-Hg-K-N-O-Pt",
"density": 2.7292714391704997,
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"formula_full": "K4 Hg2 H8 Pt2 C12 N12 O4",
"formula_reduced": "K2HgH4PtC6(N3O)2",
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"energy": -291.4072424,
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"updated_at": "2021-11-28T01:36:35.961000Z",
"spacegroup": 14
},
{
"id": "mp-733747",
"created_at": "2022-09-04T14:44:10.596588Z",
"structure_string": "Cd2 Re4 H32 C8 S8 N16 O16\n1.0\n13.790182 0.000000 0.000000\n0.000000 7.074354 0.000000\n0.000000 3.371554 11.176972\nCd Re H C S N O\n2 4 32 8 8 16 16\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.477688 0.419495 0.188503 Re\n0.977688 0.580505 0.311497 Re\n0.522312 0.580505 0.811497 Re\n0.022312 0.419495 0.688503 Re\n0.321006 0.240738 0.383159 H\n0.821006 0.759262 0.116841 H\n0.678994 0.759262 0.616841 H\n0.178994 0.240738 0.883159 H\n0.195159 0.251941 0.355305 H\n0.695159 0.748059 0.144695 H\n0.804841 0.748059 0.644695 H\n0.304841 0.251941 0.855305 H\n0.088676 0.091902 0.501370 H\n0.588676 0.908098 0.998630 H\n0.911324 0.908098 0.498630 H\n0.411324 0.091902 0.001370 H\n0.130375 0.953448 0.642456 H\n0.630375 0.046552 0.857544 H\n0.869625 0.046552 0.357544 H\n0.369625 0.953448 0.142456 H\n0.419557 0.489294 0.576234 H\n0.919557 0.510706 0.923766 H\n0.580443 0.510706 0.423766 H\n0.080443 0.489294 0.076234 H\n0.293960 0.455677 0.596494 H\n0.793960 0.544323 0.903506 H\n0.706040 0.544323 0.403506 H\n0.206040 0.455677 0.096494 H\n0.187425 0.639050 0.456924 H\n0.687425 0.360950 0.043076 H\n0.812575 0.360950 0.543076 H\n0.312575 0.639050 0.956924 H\n0.230993 0.814897 0.328119 H\n0.730993 0.185103 0.171881 H\n0.769007 0.185103 0.671881 H\n0.269007 0.814897 0.828119 H\n0.236683 0.084195 0.522610 C\n0.736683 0.915805 0.977390 C\n0.763317 0.915805 0.477390 C\n0.263317 0.084195 0.022610 C\n0.335399 0.668335 0.444792 C\n0.835399 0.331665 0.055208 C\n0.664601 0.331665 0.555208 C\n0.164601 0.668335 0.944792 C\n0.329650 0.997133 0.621932 S\n0.829650 0.002867 0.878068 S\n0.670350 0.002867 0.378068 S\n0.170350 0.997133 0.121932 S\n0.431568 0.791408 0.359808 S\n0.931568 0.208592 0.140192 S\n0.568432 0.208592 0.640192 S\n0.068432 0.791408 0.859808 S\n0.252195 0.199796 0.411136 N\n0.752195 0.800204 0.088864 N\n0.747805 0.800204 0.588864 N\n0.247805 0.199796 0.911136 N\n0.144980 0.038035 0.557581 N\n0.644980 0.961965 0.942419 N\n0.855020 0.961965 0.442419 N\n0.355020 0.038035 0.057581 N\n0.350822 0.527527 0.547008 N\n0.850822 0.472473 0.952992 N\n0.649178 0.472473 0.452992 N\n0.149178 0.527527 0.047008 N\n0.244516 0.709749 0.406880 N\n0.744516 0.290251 0.093120 N\n0.755484 0.290251 0.593120 N\n0.255484 0.709749 0.906880 N\n0.464314 0.303846 0.344020 O\n0.964314 0.696154 0.155980 O\n0.535686 0.696154 0.655980 O\n0.035686 0.303846 0.844020 O\n0.556073 0.622794 0.162418 O\n0.056073 0.377206 0.337582 O\n0.443927 0.377206 0.837582 O\n0.943927 0.622794 0.662418 O\n0.528052 0.251496 0.121434 O\n0.028052 0.748504 0.378566 O\n0.471948 0.748504 0.878566 O\n0.971948 0.251496 0.621434 O\n0.362280 0.489001 0.127577 O\n0.862280 0.510999 0.372423 O\n0.637720 0.510999 0.872423 O\n0.137720 0.489001 0.627577 O\n",
"nsites": 86,
"nelements": 7,
"elements": [
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"Re",
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],
"chemical_system": "C-Cd-H-N-O-Re-S",
"density": 2.793902594712495,
"density_atomic": 0.0788710281514636,
"volume": 1090.38771289815,
"volume_molar": 7.635428244240846,
"formula_full": "Cd2 Re4 H32 C8 S8 N16 O16",
"formula_reduced": "CdRe2H16C4S4(NO)8",
"formula_anonymous": "AB2C4D4E8F8G16",
"energy": -551.2499727100001,
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"updated_at": "2021-11-28T01:36:28.052000Z",
"spacegroup": 14
},
{
"id": "mp-696179",
"created_at": "2022-09-04T14:45:53.281981Z",
"structure_string": "K2 Na2 H12 Pt2 C8 N8 O6\n1.0\n6.907732 6.503285 0.000000\n-6.907732 6.503285 0.000000\n0.000000 2.761548 5.921152\nK Na H Pt C N O\n2 2 12 2 8 8 6\ndirect\n0.963176 0.482759 0.483103 K\n0.482759 0.963176 0.983103 K\n0.359253 0.546190 0.012131 Na\n0.546190 0.359253 0.512131 Na\n0.569907 0.350547 0.954023 H\n0.350547 0.569907 0.454023 H\n0.653541 0.511742 0.805390 H\n0.511742 0.653541 0.305390 H\n0.779465 0.585827 0.122925 H\n0.585827 0.779465 0.622925 H\n0.810742 0.427748 0.123295 H\n0.427748 0.810742 0.623295 H\n0.146939 0.600257 0.788327 H\n0.600257 0.146939 0.288327 H\n0.137392 0.429067 0.843893 H\n0.429067 0.137392 0.343893 H\n0.996046 0.003443 0.500149 Pt\n0.003443 0.996046 0.000149 Pt\n0.810052 0.094400 0.540685 C\n0.094400 0.810052 0.040685 C\n0.878932 0.798572 0.638615 C\n0.798572 0.878932 0.138615 C\n0.185175 0.919237 0.464630 C\n0.919237 0.185175 0.964630 C\n0.114319 0.207008 0.351667 C\n0.207008 0.114319 0.851667 C\n0.702898 0.151906 0.564884 N\n0.151906 0.702898 0.064884 N\n0.810758 0.677339 0.715055 N\n0.677339 0.810758 0.215055 N\n0.298812 0.873344 0.446763 N\n0.873344 0.298812 0.946763 N\n0.183515 0.327378 0.261133 N\n0.327378 0.183515 0.761133 N\n0.567984 0.437381 0.828529 O\n0.437381 0.567984 0.328529 O\n0.776389 0.486782 0.225645 O\n0.486782 0.776389 0.725645 O\n0.188778 0.523201 0.727558 O\n0.523201 0.188778 0.227558 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 2.592528203719824,
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"volume_molar": 8.009315164645473,
"formula_full": "K2 Na2 H12 Pt2 C8 N8 O6",
"formula_reduced": "KNaH6PtC4N4O3",
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