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{
"count": 146323,
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"results": [
{
"id": "mp-1198826",
"created_at": "2022-09-04T14:41:12.882695Z",
"structure_string": "H40 Pt4 C8 N8 Cl8\n1.0\n6.484779 0.000000 0.000000\n0.000000 16.675139 0.000000\n-5.128787 0.000000 7.647322\nH Pt C N Cl\n40 4 8 8 8\ndirect\n0.235999 0.025691 0.393193 H\n0.235999 0.474309 0.893193 H\n0.764001 0.974309 0.606807 H\n0.764001 0.525691 0.106807 H\n0.943275 0.049745 0.299488 H\n0.943275 0.450255 0.799488 H\n0.056725 0.950255 0.700512 H\n0.056725 0.549745 0.200512 H\n0.646071 0.103473 0.033678 H\n0.646071 0.396527 0.533678 H\n0.353929 0.896527 0.966322 H\n0.353929 0.603473 0.466322 H\n0.653870 0.106552 0.859418 H\n0.653870 0.393448 0.359418 H\n0.346130 0.893448 0.140582 H\n0.346130 0.606552 0.640582 H\n0.475042 0.227033 0.894385 H\n0.475042 0.272967 0.394385 H\n0.524958 0.772967 0.105615 H\n0.524958 0.727033 0.605615 H\n0.768863 0.245481 0.096188 H\n0.768863 0.254519 0.596188 H\n0.231137 0.754519 0.903812 H\n0.231137 0.745481 0.403812 H\n0.746606 0.247524 0.895046 H\n0.746606 0.252476 0.395046 H\n0.253394 0.752476 0.104954 H\n0.253394 0.747524 0.604954 H\n0.183197 0.115709 0.576425 H\n0.183197 0.384291 0.076425 H\n0.816803 0.884291 0.423575 H\n0.816803 0.615709 0.923575 H\n0.374197 0.157669 0.510912 H\n0.374197 0.342331 0.010912 H\n0.625803 0.842331 0.489088 H\n0.625803 0.657669 0.989088 H\n0.060059 0.188584 0.404678 H\n0.060059 0.311416 0.904678 H\n0.939941 0.811416 0.595322 H\n0.939941 0.688584 0.095322 H\n0.101504 0.098708 0.111454 Pt\n0.101504 0.401292 0.611454 Pt\n0.898496 0.901292 0.888546 Pt\n0.898496 0.598708 0.388546 Pt\n0.676750 0.218387 0.965826 C\n0.676750 0.281613 0.465826 C\n0.323250 0.781613 0.034174 C\n0.323250 0.718387 0.534174 C\n0.186572 0.137570 0.465140 C\n0.186572 0.362430 0.965140 C\n0.813428 0.862430 0.534860 C\n0.813428 0.637570 0.034860 C\n0.113245 0.072358 0.335332 N\n0.113245 0.427642 0.835332 N\n0.886755 0.927642 0.664668 N\n0.886755 0.572358 0.164668 N\n0.732703 0.131191 0.981525 N\n0.732703 0.368809 0.481525 N\n0.267297 0.868809 0.018475 N\n0.267297 0.631191 0.518475 N\n0.071837 0.125241 0.852499 Cl\n0.071837 0.374759 0.352499 Cl\n0.928163 0.874759 0.147501 Cl\n0.928163 0.625241 0.647501 Cl\n0.517291 0.058578 0.263390 Cl\n0.517291 0.441422 0.763390 Cl\n0.482709 0.941422 0.736610 Cl\n0.482709 0.558578 0.236610 Cl\n",
"nsites": 68,
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"elements": [
"H",
"Pt",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Pt",
"density": 2.6354019240631494,
"density_atomic": 0.0822308714649953,
"volume": 826.9400383157412,
"volume_molar": 7.3234548688488035,
"formula_full": "H40 Pt4 C8 N8 Cl8",
"formula_reduced": "H10PtC2(NCl)2",
"formula_anonymous": "AB2C2D2E10",
"energy": -344.98911188,
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"band_gap": 2.5658,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.037000Z",
"spacegroup": 14
},
{
"id": "mp-706231",
"created_at": "2022-09-04T14:40:30.158882Z",
"structure_string": "Na1 Sr9 Fe5 Mo5 O30\n1.0\n20.185401 3.983282 0.000000\n-20.185401 3.983282 0.000000\n0.000000 3.980912 3.981501\nNa Sr Fe Mo O\n1 9 5 5 30\ndirect\n0.449233 0.550767 0.000000 Na\n0.948485 0.051515 0.000000 Sr\n0.351318 0.648682 0.000000 Sr\n0.750375 0.249625 0.000000 Sr\n0.850546 0.149454 0.000000 Sr\n0.150088 0.849912 0.000000 Sr\n0.250425 0.749575 0.000000 Sr\n0.549546 0.450454 0.000000 Sr\n0.650020 0.349980 0.000000 Sr\n0.049637 0.950363 0.000000 Sr\n0.402433 0.597567 0.500000 Fe\n0.499095 0.500905 0.500000 Fe\n0.799734 0.200266 0.500000 Fe\n0.200662 0.799338 0.500000 Fe\n0.598360 0.401640 0.500000 Fe\n0.899029 0.100971 0.500000 Mo\n0.300788 0.699212 0.500000 Mo\n0.699528 0.300472 0.500000 Mo\n0.998875 0.001125 0.500000 Mo\n0.100651 0.899349 0.500000 Mo\n0.451106 0.548894 0.500000 O\n0.118778 0.320180 0.996509 O\n0.636148 0.834555 0.550736 O\n0.849956 0.150044 0.500000 O\n0.951499 0.048501 0.500000 O\n0.165445 0.363852 0.449264 O\n0.513207 0.913125 0.015723 O\n0.679820 0.881222 0.003491 O\n0.017536 0.417237 0.560448 O\n0.249946 0.750054 0.500000 O\n0.350586 0.649414 0.500000 O\n0.582763 0.982464 0.439552 O\n0.921869 0.522612 0.995364 O\n0.086875 0.486793 0.984277 O\n0.428481 0.029021 0.558448 O\n0.649370 0.350630 0.500000 O\n0.749979 0.250021 0.500000 O\n0.970979 0.571519 0.441552 O\n0.312008 0.113538 0.018181 O\n0.477388 0.078131 0.004636 O\n0.817830 0.618054 0.561895 O\n0.048940 0.951060 0.500000 O\n0.149949 0.850051 0.500000 O\n0.381946 0.182170 0.438105 O\n0.736310 0.734264 0.980484 O\n0.886462 0.687992 0.981819 O\n0.212515 0.211407 0.558626 O\n0.549120 0.450880 0.500000 O\n0.788593 0.787485 0.441374 O\n0.265736 0.263690 0.019516 O\n",
"nsites": 50,
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"elements": [
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"Sr",
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Mo-Na-O-Sr",
"density": 5.318004381187182,
"density_atomic": 0.07809347425115865,
"volume": 640.2583631916999,
"volume_molar": 7.71145197181524,
"formula_full": "Na1 Sr9 Fe5 Mo5 O30",
"formula_reduced": "NaSr9Fe5(MoO6)5",
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"energy": -385.08505622,
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"updated_at": "2021-11-28T01:35:01.784000Z",
"spacegroup": 5
},
{
"id": "mp-553907",
"created_at": "2022-09-04T14:41:25.407263Z",
"structure_string": "Rb48 Ag16 O32\n1.0\n12.996473 0.000000 0.000000\n0.000000 13.034247 0.000000\n0.000000 0.000000 14.750435\nRb Ag O\n48 16 32\ndirect\n0.793341 0.511667 0.489605 Rb\n0.203367 0.301620 0.144358 Rb\n0.716783 0.021207 0.508841 Rb\n0.514938 0.799546 0.505964 Rb\n0.255000 0.043648 0.763160 Rb\n0.562223 0.577369 0.369077 Rb\n0.485062 0.299546 0.994036 Rb\n0.021871 0.783385 0.004630 Rb\n0.510621 0.996060 0.924904 Rb\n0.264094 0.543971 0.254192 Rb\n0.783217 0.978793 0.008841 Rb\n0.698499 0.299567 0.639449 Rb\n0.764094 0.956029 0.745808 Rb\n0.735906 0.043971 0.245808 Rb\n0.995814 0.711042 0.774674 Rb\n0.489379 0.496060 0.575096 Rb\n0.293341 0.988333 0.510395 Rb\n0.245000 0.956352 0.263160 Rb\n0.504186 0.288958 0.274674 Rb\n0.004186 0.211042 0.725326 Rb\n0.937777 0.422631 0.869077 Rb\n0.235906 0.456029 0.754192 Rb\n0.014938 0.700454 0.494036 Rb\n0.052732 0.748631 0.255301 Rb\n0.198499 0.200433 0.360551 Rb\n0.706659 0.488333 0.989605 Rb\n0.283217 0.521207 0.991159 Rb\n0.206659 0.011667 0.010395 Rb\n0.216783 0.478793 0.491159 Rb\n0.447268 0.251369 0.755301 Rb\n0.745000 0.543648 0.736840 Rb\n0.296633 0.698380 0.644358 Rb\n0.796633 0.801620 0.355642 Rb\n0.495814 0.788958 0.225326 Rb\n0.801501 0.700433 0.139449 Rb\n0.478129 0.216615 0.504630 Rb\n0.755000 0.456352 0.236840 Rb\n0.947268 0.248631 0.244699 Rb\n0.062223 0.922631 0.630923 Rb\n0.521871 0.716615 0.995370 Rb\n0.437777 0.077369 0.130923 Rb\n0.552732 0.751369 0.744699 Rb\n0.989379 0.003940 0.424904 Rb\n0.978129 0.283385 0.495370 Rb\n0.703367 0.198380 0.855642 Rb\n0.010621 0.503940 0.075096 Rb\n0.301501 0.799567 0.860551 Rb\n0.985062 0.200454 0.005964 Rb\n0.271822 0.766409 0.092192 Ag\n0.728178 0.266409 0.407808 Ag\n0.499188 0.502986 0.824207 Ag\n0.999321 0.989800 0.850157 Ag\n0.266698 0.743133 0.420534 Ag\n0.000679 0.489800 0.649843 Ag\n0.766698 0.756867 0.579466 Ag\n0.500679 0.010200 0.350157 Ag\n0.999188 0.997014 0.175793 Ag\n0.500812 0.002986 0.675793 Ag\n0.733302 0.243133 0.079466 Ag\n0.499321 0.510200 0.149843 Ag\n0.233302 0.256867 0.920534 Ag\n0.228178 0.233591 0.592192 Ag\n0.000812 0.497014 0.324207 Ag\n0.771822 0.733591 0.907808 Ag\n0.119495 0.120299 0.568817 O\n0.660818 0.843966 0.893515 O\n0.839182 0.156034 0.393515 O\n0.614058 0.901861 0.356479 O\n0.111175 0.109238 0.177522 O\n0.619495 0.379701 0.431183 O\n0.160818 0.656034 0.106485 O\n0.885942 0.098139 0.856479 O\n0.380505 0.879701 0.068817 O\n0.385696 0.116675 0.337785 O\n0.388825 0.890762 0.677522 O\n0.385942 0.401861 0.143521 O\n0.876708 0.868050 0.557587 O\n0.153263 0.853935 0.414686 O\n0.346737 0.146065 0.914686 O\n0.653263 0.646065 0.585314 O\n0.388886 0.615450 0.822929 O\n0.376708 0.631950 0.442413 O\n0.846737 0.353935 0.085314 O\n0.114304 0.883325 0.837785 O\n0.614304 0.616675 0.162215 O\n0.888886 0.884550 0.177071 O\n0.339182 0.343966 0.606485 O\n0.114058 0.598139 0.643521 O\n0.880505 0.620299 0.931183 O\n0.111114 0.384550 0.322929 O\n0.123292 0.368050 0.942413 O\n0.611114 0.115450 0.677071 O\n0.885696 0.383325 0.662215 O\n0.611175 0.390762 0.822478 O\n0.623292 0.131950 0.057587 O\n0.888825 0.609238 0.322478 O\n",
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"volume": 2498.712467028814,
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"formula_full": "Rb48 Ag16 O32",
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"updated_at": "2021-11-28T01:35:15.316000Z",
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{
"id": "mp-758610",
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"structure_string": "Li6 V8 P4 O16 F18\n1.0\n14.590252 0.000000 0.000000\n0.000000 7.046016 0.000000\n0.000000 1.857630 7.184346\nLi V P O F\n6 8 4 16 18\ndirect\n0.750000 0.019515 0.440378 Li\n0.449274 0.816027 0.726834 Li\n0.050726 0.816027 0.726834 Li\n0.550726 0.183973 0.273166 Li\n0.949274 0.183973 0.273166 Li\n0.250000 0.980485 0.559622 Li\n0.750000 0.963541 0.060662 V\n0.250000 0.517597 0.949235 V\n0.380568 0.685866 0.324218 V\n0.119432 0.685866 0.324218 V\n0.619432 0.314134 0.675782 V\n0.880568 0.314134 0.675782 V\n0.750000 0.482403 0.050765 V\n0.250000 0.036459 0.939338 V\n0.899958 0.663839 0.297821 P\n0.600042 0.663839 0.297821 P\n0.399958 0.336161 0.702179 P\n0.100042 0.336161 0.702179 P\n0.844351 0.860429 0.256382 O\n0.655649 0.860429 0.256382 O\n0.503983 0.712130 0.211645 O\n0.996017 0.712130 0.211645 O\n0.354587 0.492419 0.789775 O\n0.145413 0.492419 0.789775 O\n0.904048 0.578855 0.510271 O\n0.595952 0.578855 0.510271 O\n0.404048 0.421145 0.489729 O\n0.095952 0.421145 0.489729 O\n0.854587 0.507581 0.210225 O\n0.645413 0.507581 0.210225 O\n0.496017 0.287870 0.788355 O\n0.003983 0.287870 0.788355 O\n0.344351 0.139571 0.743618 O\n0.155649 0.139571 0.743618 O\n0.250000 0.809438 0.813837 F\n0.750000 0.760730 0.920794 F\n0.411836 0.862711 0.488129 F\n0.088164 0.862711 0.488129 F\n0.345685 0.923499 0.120511 F\n0.154315 0.923499 0.120511 F\n0.250000 0.710315 0.420286 F\n0.841511 0.455520 0.862974 F\n0.658489 0.455520 0.862974 F\n0.341511 0.544480 0.137026 F\n0.158489 0.544480 0.137026 F\n0.750000 0.289685 0.579714 F\n0.845685 0.076501 0.879489 F\n0.654315 0.076501 0.879489 F\n0.911836 0.137289 0.511871 F\n0.588164 0.137289 0.511871 F\n0.250000 0.239270 0.079206 F\n0.750000 0.190562 0.186163 F\n",
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"volume_molar": 8.553447945410916,
"formula_full": "Li6 V8 P4 O16 F18",
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"updated_at": "2021-11-28T01:37:04.551000Z",
"spacegroup": 11
},
{
"id": "mp-1207918",
"created_at": "2022-09-04T14:47:18.355351Z",
"structure_string": "V8 Ni8 Pb4 O32\n1.0\n-6.215733 6.215733 4.237090\n6.215733 -6.215733 4.237090\n6.215733 6.215733 -4.237090\nV Ni Pb O\n8 8 4 32\ndirect\n0.210193 0.367803 0.681498 V\n0.686305 0.528695 0.318502 V\n0.778695 0.960193 0.342390 V\n0.710193 0.028695 0.842390 V\n0.617803 0.436305 0.657610 V\n0.186305 0.867803 0.157610 V\n0.278695 0.936305 0.818502 V\n0.117803 0.460193 0.181498 V\n0.234011 0.238990 0.337684 Ni\n0.901306 0.896328 0.662316 Ni\n0.146328 0.984011 0.495021 Ni\n0.734011 0.396328 0.995021 Ni\n0.488990 0.651306 0.504979 Ni\n0.401306 0.738990 0.004979 Ni\n0.646328 0.151306 0.162316 Ni\n0.988990 0.484011 0.837684 Ni\n0.742682 0.742682 0.000000 Pb\n0.992682 0.492682 0.500000 Pb\n0.242682 0.242682 0.000000 Pb\n0.492682 0.992682 0.500000 Pb\n0.985207 0.010069 0.340239 O\n0.669830 0.644967 0.659761 O\n0.894967 0.735207 0.475137 O\n0.485207 0.144967 0.975137 O\n0.260069 0.419830 0.524863 O\n0.169830 0.510069 0.024863 O\n0.394967 0.919830 0.159761 O\n0.760069 0.235207 0.840239 O\n0.397914 0.231570 0.507351 O\n0.724219 0.890563 0.492649 O\n0.140563 0.147914 0.666344 O\n0.897914 0.390563 0.166344 O\n0.481570 0.474219 0.333656 O\n0.224219 0.731570 0.833656 O\n0.640563 0.974219 0.992649 O\n0.981570 0.647914 0.007351 O\n0.193553 0.050583 0.152426 O\n0.898158 0.041127 0.847574 O\n0.291127 0.943553 0.642970 O\n0.693553 0.541127 0.142970 O\n0.300583 0.648158 0.357030 O\n0.398158 0.550583 0.857030 O\n0.791127 0.148158 0.347574 O\n0.800583 0.443553 0.652426 O\n0.172854 0.849085 0.328117 O\n0.520968 0.844737 0.671883 O\n0.094737 0.922854 0.823769 O\n0.672854 0.344737 0.323769 O\n0.099085 0.270968 0.176231 O\n0.020968 0.349085 0.676231 O\n0.594737 0.770968 0.171883 O\n0.599085 0.422854 0.828117 O\n",
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"elements": [
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"formula_full": "V8 Ni8 Pb4 O32",
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},
{
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"id": "mp-768689",
"created_at": "2022-09-04T14:47:46.384271Z",
"structure_string": "Li10 Fe4 P4 C4 O28\n1.0\n6.471087 0.000000 0.000000\n0.000000 8.425232 0.000000\n0.000000 0.979714 10.111576\nLi Fe P C O\n10 4 4 4 28\ndirect\n0.006939 0.897061 0.609575 Li\n0.993061 0.897061 0.109575 Li\n0.187223 0.711796 0.881716 Li\n0.812777 0.711796 0.381716 Li\n0.753503 0.260878 0.628676 Li\n0.250408 0.265753 0.631566 Li\n0.749592 0.265753 0.131566 Li\n0.246497 0.260878 0.128676 Li\n0.498610 0.098866 0.881570 Li\n0.501390 0.098866 0.381570 Li\n0.500362 0.671745 0.602206 Fe\n0.499638 0.671745 0.102206 Fe\n0.993242 0.332080 0.894285 Fe\n0.006758 0.332080 0.394285 Fe\n0.005654 0.585171 0.641591 P\n0.994346 0.585171 0.141591 P\n0.490322 0.418425 0.867857 P\n0.509678 0.418425 0.367857 P\n0.500354 0.963595 0.648097 C\n0.499646 0.963595 0.148097 C\n0.008192 0.038629 0.841633 C\n0.991808 0.038629 0.341633 C\n0.509327 0.929636 0.525870 O\n0.042630 0.901046 0.805764 O\n0.490673 0.929636 0.025870 O\n0.493300 0.842802 0.737121 O\n0.957370 0.901046 0.305764 O\n0.506700 0.842802 0.237121 O\n0.195800 0.687814 0.591759 O\n0.817789 0.693371 0.592617 O\n0.182211 0.693371 0.092617 O\n0.804200 0.687814 0.091759 O\n0.462702 0.576847 0.930148 O\n0.015211 0.558848 0.793386 O\n0.537298 0.576847 0.430148 O\n0.984789 0.558848 0.293386 O\n0.501363 0.456078 0.713492 O\n0.996377 0.423276 0.582634 O\n0.498637 0.456078 0.213492 O\n0.003623 0.423276 0.082634 O\n0.680209 0.319000 0.919745 O\n0.310709 0.299420 0.905416 O\n0.689291 0.299420 0.405416 O\n0.319791 0.319000 0.419745 O\n0.987386 0.161383 0.750427 O\n0.499311 0.109101 0.680457 O\n0.012614 0.161383 0.250427 O\n0.995457 0.068496 0.965004 O\n0.500689 0.109101 0.180457 O\n0.004543 0.068496 0.465004 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.749188048746651,
"density_atomic": 0.09069681717594086,
"volume": 551.2872618562352,
"volume_molar": 6.639858980186455,
"formula_full": "Li10 Fe4 P4 C4 O28",
"formula_reduced": "Li5Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -365.33021273,
"energy_per_atom": -7.306604254600001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.07021273,
"band_gap": 0.8167,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.0002219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.791000Z",
"spacegroup": 7
}
]
}