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{
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"results": [
{
"id": "mp-773055",
"created_at": "2022-09-04T14:46:03.489019Z",
"structure_string": "Li6 Mg6 Ti12 O32\n1.0\n8.476324 0.000000 0.000000\n0.000000 8.473630 0.000000\n0.000000 0.000103 8.474385\nLi Mg Ti O\n6 6 12 32\ndirect\n0.375185 0.125414 0.875786 Li\n0.875185 0.874586 0.124214 Li\n0.497996 0.748069 0.001805 Li\n0.624720 0.625140 0.625303 Li\n0.124720 0.374860 0.374697 Li\n0.997996 0.251931 0.998195 Li\n0.501678 0.248093 0.498167 Mg\n0.752490 0.001553 0.749898 Mg\n0.252490 0.998447 0.250102 Mg\n0.001678 0.751907 0.501833 Mg\n0.248589 0.502465 0.753993 Mg\n0.748589 0.497535 0.246007 Mg\n0.130320 0.131546 0.629534 Ti\n0.882138 0.127397 0.363860 Ti\n0.625947 0.116750 0.116198 Ti\n0.125947 0.883250 0.883802 Ti\n0.382138 0.872603 0.636140 Ti\n0.630320 0.868454 0.370466 Ti\n0.866343 0.628242 0.878033 Ti\n0.122623 0.619930 0.128666 Ti\n0.374749 0.619478 0.376297 Ti\n0.874749 0.380522 0.623703 Ti\n0.622623 0.380070 0.871334 Ti\n0.366343 0.371758 0.121967 Ti\n0.390432 0.142612 0.128432 O\n0.887442 0.137045 0.612584 O\n0.626851 0.138364 0.892572 O\n0.858003 0.126305 0.144341 O\n0.107235 0.121165 0.389349 O\n0.357566 0.110684 0.621803 O\n0.637625 0.113166 0.363559 O\n0.123195 0.105873 0.857589 O\n0.623195 0.894127 0.142411 O\n0.137625 0.886834 0.636441 O\n0.857566 0.889316 0.378197 O\n0.607235 0.878835 0.610651 O\n0.358003 0.873695 0.855659 O\n0.126851 0.861636 0.107428 O\n0.387442 0.862955 0.387416 O\n0.890432 0.857388 0.871568 O\n0.612364 0.641547 0.373436 O\n0.112777 0.638389 0.887619 O\n0.371914 0.639910 0.607866 O\n0.138074 0.627689 0.358306 O\n0.891726 0.623940 0.111046 O\n0.642944 0.609472 0.876080 O\n0.361800 0.610989 0.139425 O\n0.877274 0.608030 0.638056 O\n0.377274 0.391970 0.361944 O\n0.861800 0.389011 0.860575 O\n0.142944 0.390528 0.123920 O\n0.391726 0.376060 0.888954 O\n0.638074 0.372311 0.641694 O\n0.871914 0.360090 0.392134 O\n0.612777 0.361611 0.112381 O\n0.112364 0.358453 0.626564 O\n",
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"elements": [
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"Mg",
"Ti",
"O"
],
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"volume": 608.6746800051152,
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"formula_full": "Li6 Mg6 Ti12 O32",
"formula_reduced": "Li3Mg3Ti6O16",
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"updated_at": "2021-11-28T01:37:15.151000Z",
"spacegroup": 4
},
{
"id": "mp-1223578",
"created_at": "2022-09-04T14:46:03.563315Z",
"structure_string": "K4 Mg8 Al4 Fe4 Si12 O48\n1.0\n7.853746 4.667186 -1.338605\n5.209494 -9.274500 -0.836926\n-2.766662 4.682660 -10.022713\nK Mg Al Fe Si O\n4 8 4 4 12 48\ndirect\n0.247709 0.635111 0.026679 K\n0.247704 0.135130 0.026714 K\n0.747708 0.385130 0.026680 K\n0.747699 0.885114 0.026681 K\n0.169547 0.994341 0.495350 Mg\n0.169622 0.494339 0.495343 Mg\n0.669600 0.744346 0.495335 Mg\n0.669605 0.244321 0.495331 Mg\n0.330575 0.753143 0.496095 Mg\n0.330587 0.253178 0.496095 Mg\n0.830574 0.503167 0.496137 Mg\n0.830588 0.003182 0.496135 Mg\n0.048885 0.973531 0.227475 Al\n0.048886 0.473532 0.227476 Al\n0.548896 0.723577 0.227516 Al\n0.548893 0.223569 0.227509 Al\n0.497019 0.995697 0.495716 Fe\n0.996990 0.745528 0.495589 Fe\n0.497130 0.495682 0.495595 Fe\n0.996961 0.245645 0.495613 Fe\n0.382614 0.469192 0.223612 Si\n0.382604 0.969201 0.223626 Si\n0.882606 0.219159 0.223580 Si\n0.882601 0.719164 0.223600 Si\n0.453087 0.775924 0.768600 Si\n0.453077 0.275937 0.768613 Si\n0.953077 0.525938 0.768599 Si\n0.953076 0.025952 0.768611 Si\n0.120556 0.277567 0.768580 Si\n0.120548 0.777577 0.768615 Si\n0.620559 0.027584 0.768627 Si\n0.620556 0.527582 0.768611 Si\n0.502543 0.341287 0.166852 O\n0.502534 0.841289 0.166853 O\n0.002531 0.091259 0.166827 O\n0.002530 0.591260 0.166829 O\n0.025413 0.925559 0.826453 O\n0.025419 0.425537 0.826438 O\n0.525400 0.675528 0.826459 O\n0.525413 0.175555 0.826457 O\n0.437110 0.584501 0.170982 O\n0.437097 0.084507 0.170992 O\n0.937083 0.334450 0.170932 O\n0.937084 0.834459 0.170955 O\n0.229486 0.912937 0.169265 O\n0.229488 0.412937 0.169267 O\n0.729480 0.662935 0.169265 O\n0.729464 0.162942 0.169255 O\n0.031218 0.175385 0.826298 O\n0.031246 0.675345 0.826272 O\n0.531241 0.925343 0.826264 O\n0.531239 0.425344 0.826260 O\n0.278001 0.806025 0.827966 O\n0.277995 0.306037 0.827965 O\n0.777991 0.556028 0.827971 O\n0.777992 0.056040 0.827979 O\n0.018715 0.044815 0.400080 O\n0.018704 0.544775 0.400089 O\n0.518701 0.794811 0.400131 O\n0.518748 0.294849 0.400122 O\n0.354318 0.536701 0.386940 O\n0.354284 0.036729 0.386964 O\n0.854313 0.286672 0.386919 O\n0.854246 0.786663 0.386939 O\n0.479288 0.710405 0.610589 O\n0.479280 0.210429 0.610609 O\n0.979187 0.460462 0.610610 O\n0.979176 0.960472 0.610618 O\n0.149530 0.212245 0.611336 O\n0.149503 0.712252 0.611376 O\n0.649487 0.962277 0.611380 O\n0.649490 0.462269 0.611367 O\n0.158786 0.784668 0.411536 O\n0.158867 0.284661 0.411459 O\n0.658850 0.534594 0.411339 O\n0.658790 0.034566 0.411381 O\n0.335632 0.966038 0.589662 O\n0.335685 0.466037 0.589634 O\n0.835568 0.716002 0.589816 O\n0.835711 0.216078 0.589704 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
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"Mg",
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Fe-K-Mg-O-Si",
"density": 2.9179507617049,
"density_atomic": 0.0786612984018262,
"volume": 1017.0185545544302,
"volume_molar": 7.655786113823147,
"formula_full": "K4 Mg8 Al4 Fe4 Si12 O48",
"formula_reduced": "KMg2AlFe(SiO4)3",
"formula_anonymous": "ABCD2E3F12",
"energy": -602.69447438,
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"updated_at": "2021-11-28T01:37:19.852000Z",
"spacegroup": 1
},
{
"id": "mp-1229326",
"created_at": "2022-09-04T14:46:03.597379Z",
"structure_string": "Al16 P16 H44 C28 N8 O66 F4\n1.0\n10.878961 7.010084 -1.683873\n10.878961 -7.010084 -1.683873\n-0.009952 0.000000 -14.375272\nAl P H C N O F\n16 16 44 28 8 66 4\ndirect\n0.958051 0.365125 0.590676 Al\n0.634875 0.041949 0.909324 Al\n0.041949 0.634875 0.409324 Al\n0.365125 0.958051 0.090676 Al\n0.352577 0.137329 0.440837 Al\n0.862671 0.647423 0.059163 Al\n0.647423 0.862671 0.559163 Al\n0.137329 0.352577 0.940837 Al\n0.184509 0.984430 0.491036 Al\n0.015570 0.815491 0.008964 Al\n0.815491 0.015570 0.508964 Al\n0.984430 0.184509 0.991036 Al\n0.052104 0.267893 0.303418 Al\n0.732107 0.947896 0.196582 Al\n0.947896 0.732107 0.696582 Al\n0.267893 0.052104 0.803418 Al\n0.271950 0.043760 0.294692 P\n0.956240 0.728050 0.205308 P\n0.728050 0.956240 0.705308 P\n0.043760 0.271950 0.794692 P\n0.387296 0.956072 0.606060 P\n0.043928 0.612704 0.893940 P\n0.612704 0.043928 0.393940 P\n0.956072 0.387296 0.106060 P\n0.939340 0.178935 0.485936 P\n0.821065 0.060660 0.014064 P\n0.060660 0.821065 0.514064 P\n0.178935 0.939340 0.985936 P\n0.151475 0.373104 0.437808 P\n0.626896 0.848525 0.062192 P\n0.848525 0.626896 0.562192 P\n0.373104 0.151475 0.937808 P\n0.249672 0.415745 0.734643 H\n0.584255 0.750328 0.765357 H\n0.750328 0.584255 0.265357 H\n0.415745 0.249672 0.234643 H\n0.564234 0.235877 0.696621 H\n0.764123 0.435766 0.803379 H\n0.435766 0.764123 0.303379 H\n0.235877 0.564234 0.196621 H\n0.262315 0.581289 0.647564 H\n0.418711 0.737685 0.852436 H\n0.737685 0.418711 0.352436 H\n0.581289 0.262315 0.147564 H\n0.457934 0.187532 0.687708 H\n0.812468 0.542066 0.812292 H\n0.542066 0.812468 0.312292 H\n0.187532 0.457934 0.187708 H\n0.662886 0.522969 0.597954 H\n0.477031 0.337114 0.902046 H\n0.337114 0.477031 0.402046 H\n0.522969 0.662886 0.097954 H\n0.510622 0.707374 0.597644 H\n0.292626 0.489378 0.902356 H\n0.489378 0.292626 0.402356 H\n0.707374 0.510622 0.097644 H\n0.622278 0.353184 0.622452 H\n0.646816 0.377722 0.877548 H\n0.377722 0.646816 0.377548 H\n0.353184 0.622278 0.122452 H\n0.530841 0.221508 0.583391 H\n0.778492 0.469159 0.916609 H\n0.469159 0.778492 0.416609 H\n0.221508 0.530841 0.083391 H\n0.284912 0.297246 0.668409 H\n0.702754 0.715088 0.831591 H\n0.715088 0.702754 0.331591 H\n0.297246 0.284912 0.168409 H\n0.318297 0.740470 0.617696 H\n0.259530 0.681703 0.882304 H\n0.681703 0.259530 0.382304 H\n0.740470 0.318297 0.117696 H\n0.241037 0.435419 0.609853 H\n0.564581 0.758963 0.890147 H\n0.758963 0.564581 0.390147 H\n0.435419 0.241037 0.109853 H\n0.381510 0.653192 0.621093 C\n0.346808 0.618490 0.878907 C\n0.618490 0.346808 0.378907 C\n0.653192 0.381510 0.121093 C\n0.576200 0.530012 0.608850 C\n0.469988 0.423800 0.891150 C\n0.423800 0.469988 0.391150 C\n0.530012 0.576200 0.108850 C\n0.289239 0.379096 0.667442 C\n0.620904 0.710761 0.832558 C\n0.710761 0.620904 0.332558 C\n0.379096 0.289239 0.167442 C\n0.436656 0.449924 0.638237 C\n0.550076 0.563344 0.861763 C\n0.563344 0.550076 0.361763 C\n0.449924 0.436656 0.138237 C\n0.495464 0.245376 0.655097 C\n0.754624 0.504536 0.844903 C\n0.504536 0.754624 0.344903 C\n0.245376 0.495464 0.155097 C\n0.551896 0.436671 0.623215 C\n0.563329 0.448104 0.876785 C\n0.448104 0.563329 0.376785 C\n0.436671 0.551896 0.123215 C\n0.351982 0.563471 0.636548 C\n0.436529 0.648018 0.863452 C\n0.648018 0.436529 0.363452 C\n0.563471 0.351982 0.136548 C\n0.408315 0.361253 0.653353 N\n0.638747 0.591685 0.846647 N\n0.591685 0.638747 0.346647 N\n0.361253 0.408315 0.153353 N\n0.492181 0.636899 0.607480 N\n0.363101 0.507819 0.892520 N\n0.507819 0.363101 0.392520 N\n0.636899 0.492181 0.107480 N\n0.392955 0.065476 0.555311 O\n0.934524 0.607045 0.944689 O\n0.607045 0.934524 0.444689 O\n0.065476 0.392955 0.055311 O\n0.278046 0.290436 0.436527 O\n0.709564 0.721954 0.063473 O\n0.721954 0.709564 0.563473 O\n0.290436 0.278046 0.936527 O\n0.087937 0.359487 0.533557 O\n0.640513 0.912063 0.966443 O\n0.912063 0.640513 0.466443 O\n0.359487 0.087937 0.033557 O\n0.852135 0.505835 0.576283 O\n0.494165 0.147865 0.923717 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O\n0.155409 0.174094 0.759826 O\n0.970789 0.353333 0.212104 O\n0.646667 0.029211 0.287896 O\n0.029211 0.646667 0.787896 O\n0.353333 0.970789 0.712104 O\n0.042870 0.079416 0.525374 O\n0.920584 0.957130 0.974626 O\n0.957130 0.920584 0.474626 O\n0.079416 0.042870 0.025374 O\n0.361273 0.070533 0.335497 O\n0.929467 0.638727 0.164503 O\n0.638727 0.929467 0.664503 O\n0.070533 0.361273 0.835497 O\n0.973253 0.330625 0.710317 O\n0.669375 0.026747 0.789683 O\n0.026747 0.669375 0.289683 O\n0.330625 0.973253 0.210317 O\n0.912717 0.087283 0.750000 O\n0.087283 0.912717 0.250000 O\n0.213187 0.123538 0.473367 F\n0.876462 0.786813 0.026633 F\n0.786813 0.876462 0.526633 F\n0.123538 0.213187 0.973367 F\n",
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"elements": [
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"H",
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],
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"formula_full": "Al16 P16 H44 C28 N8 O66 F4",
"formula_reduced": "Al8P8H22C14N4O33F2",
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"energy": -1272.33528819,
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},
{
"id": "mp-570492",
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"structure_string": "Cd13 I26\n1.0\n2.168384 -3.755751 0.000000\n2.168384 3.755751 0.000000\n0.000000 0.000000 100.608404\nCd I\n13 26\ndirect\n0.000000 0.000000 0.711530 Cd\n0.333333 0.666667 0.865389 Cd\n0.000000 0.000000 0.173137 Cd\n0.000000 0.000000 0.403799 Cd\n0.000000 0.000000 0.326945 Cd\n0.333333 0.666667 0.942295 Cd\n0.000000 0.000000 0.788465 Cd\n0.333333 0.666667 0.480852 Cd\n0.333333 0.666667 0.096174 Cd\n0.333333 0.666667 0.634577 Cd\n0.333333 0.666667 0.250003 Cd\n0.000000 0.000000 0.557722 Cd\n0.000000 0.000000 0.019122 Cd\n0.666667 0.333333 0.805571 I\n0.000000 0.000000 0.925198 I\n0.333333 0.666667 0.540623 I\n0.333333 0.666667 0.309846 I\n0.666667 0.333333 0.651662 I\n0.333333 0.666667 0.156042 I\n0.666667 0.333333 0.344043 I\n0.666667 0.333333 0.882477 I\n0.666667 0.333333 0.036229 I\n0.666667 0.333333 0.959389 I\n0.000000 0.000000 0.232918 I\n0.000000 0.000000 0.079081 I\n0.333333 0.666667 0.771358 I\n0.333333 0.666667 0.694446 I\n0.666667 0.333333 0.420907 I\n0.000000 0.000000 0.848295 I\n0.666667 0.333333 0.267088 I\n0.333333 0.666667 0.002006 I\n0.666667 0.333333 0.113256 I\n0.666667 0.333333 0.190239 I\n0.666667 0.333333 0.728611 I\n0.000000 0.000000 0.463757 I\n0.000000 0.000000 0.617492 I\n0.666667 0.333333 0.574827 I\n0.333333 0.666667 0.386687 I\n0.666667 0.333333 0.497943 I\n",
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},
{
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