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{
"count": 146323,
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"results": [
{
"id": "mp-1234180",
"created_at": "2022-09-04T14:48:20.961538Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.687685 0.184094 -1.020631\n-1.377660 7.057968 -2.735532\n0.215595 -0.239491 9.902404\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.152956 0.827056 0.066353 Sr\n0.859271 0.179606 0.975833 Sr\n0.456103 0.436683 0.947036 Mg\n0.052464 0.305420 0.610162 Zn\n0.010739 0.681795 0.410928 Zn\n0.634043 0.791160 0.521722 Sn\n0.471785 0.128909 0.488161 Sn\n0.346042 0.424636 0.192093 P\n0.618014 0.569071 0.762042 P\n0.784346 0.978398 0.266906 P\n0.222969 0.019774 0.756275 P\n0.734783 0.597005 0.922593 O\n0.597321 0.433663 0.155028 O\n0.646265 0.751888 0.733964 O\n0.027949 0.140930 0.726945 O\n0.347095 0.496169 0.754940 O\n0.241557 0.858927 0.607663 O\n0.819995 0.173784 0.409237 O\n0.150028 0.945841 0.868861 O\n0.238589 0.231069 0.180215 O\n0.801878 0.003741 0.123663 O\n0.193897 0.475821 0.065991 O\n0.325832 0.582302 0.349819 O\n0.725796 0.409619 0.649428 O\n0.527085 0.887512 0.255891 O\n0.978520 0.859834 0.294072 O\n0.463250 0.161240 0.822927 O\n",
"nsites": 27,
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"elements": [
"Sr",
"Mg",
"Zn",
"Sn",
"P",
"O"
],
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"density": 3.9597393670977565,
"density_atomic": 0.06793989114060396,
"volume": 397.4101157171795,
"volume_molar": 8.863924652950901,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -185.34401518,
"energy_per_atom": -6.864593154814815,
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"updated_at": "2021-11-28T01:38:59.039000Z",
"spacegroup": 1
},
{
"id": "mp-1194606",
"created_at": "2022-09-04T14:48:21.021036Z",
"structure_string": "H24 Pb4 C12 S8 I4 N4\n1.0\n0.000000 -8.466718 0.000000\n-9.708203 0.000000 4.802343\n-0.007275 0.000000 -11.812941\nH Pb C S I N\n24 4 12 8 4 4\ndirect\n0.069660 0.148359 0.982815 H\n0.569660 0.851641 0.517185 H\n0.930340 0.851641 0.017185 H\n0.430340 0.148359 0.482815 H\n0.079154 0.970173 0.868803 H\n0.579154 0.029827 0.631197 H\n0.920846 0.029827 0.131197 H\n0.420846 0.970173 0.368803 H\n0.247208 0.079532 0.895714 H\n0.747208 0.920468 0.604286 H\n0.752792 0.920468 0.104286 H\n0.252792 0.079532 0.395714 H\n0.078213 0.053009 0.598294 H\n0.578213 0.946991 0.901706 H\n0.921787 0.946991 0.401706 H\n0.421787 0.053009 0.098294 H\n0.252377 0.022792 0.667377 H\n0.752377 0.977208 0.832623 H\n0.747623 0.977208 0.332623 H\n0.247623 0.022792 0.167377 H\n0.083831 0.914068 0.642719 H\n0.583831 0.085932 0.857281 H\n0.916169 0.085932 0.357281 H\n0.416169 0.914068 0.142719 H\n0.766157 0.493189 0.878624 Pb\n0.266157 0.506811 0.621376 Pb\n0.233843 0.506811 0.121376 Pb\n0.733843 0.493189 0.378624 Pb\n0.977064 0.224253 0.816070 C\n0.477064 0.775747 0.683930 C\n0.022936 0.775747 0.183930 C\n0.522936 0.224253 0.316070 C\n0.117507 0.075621 0.891461 C\n0.617507 0.924379 0.608539 C\n0.882493 0.924379 0.108539 C\n0.382493 0.075621 0.391461 C\n0.122659 0.019846 0.667300 C\n0.622659 0.980154 0.832700 C\n0.877341 0.980154 0.332700 C\n0.377341 0.019846 0.167300 C\n0.910700 0.326001 0.968957 S\n0.410700 0.673999 0.531043 S\n0.089300 0.673999 0.031043 S\n0.589300 0.326001 0.468957 S\n0.926269 0.267213 0.696913 S\n0.426269 0.732787 0.803087 S\n0.073731 0.732787 0.303087 S\n0.573731 0.267213 0.196913 S\n0.573787 0.653524 0.181503 I\n0.073787 0.346476 0.318497 I\n0.426213 0.346476 0.818497 I\n0.926213 0.653524 0.681503 I\n0.064650 0.112420 0.792792 N\n0.564650 0.887580 0.707208 N\n0.935350 0.887580 0.207208 N\n0.435350 0.112420 0.292792 N\n",
"nsites": 56,
"nelements": 6,
"elements": [
"H",
"Pb",
"C",
"S",
"I",
"N"
],
"chemical_system": "C-H-I-N-Pb-S",
"density": 3.10690197741298,
"density_atomic": 0.05765590110910108,
"volume": 971.2795901677497,
"volume_molar": 10.44496858804518,
"formula_full": "H24 Pb4 C12 S8 I4 N4",
"formula_reduced": "H6PbC3S2IN",
"formula_anonymous": "ABCD2E3F6",
"energy": -296.27531796,
"energy_per_atom": -5.290630677857143,
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"energy_uncorrected": -289.29131796,
"band_gap": 2.849,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:39:31.854000Z",
"spacegroup": 14
},
{
"id": "mp-766547",
"created_at": "2022-09-04T14:48:21.198943Z",
"structure_string": "Li12 Co1 Ni3 P4 C4 O28\n1.0\n6.416122 0.000000 0.000000\n0.000000 8.350233 0.000000\n0.000000 0.811580 9.925176\nLi Co Ni P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.904085 0.618629 Li\n0.000000 0.904840 0.118476 Li\n0.228435 0.723699 0.877094 Li\n0.771565 0.723699 0.877094 Li\n0.227939 0.723749 0.377023 Li\n0.772061 0.723749 0.377023 Li\n0.729066 0.276233 0.624206 Li\n0.270934 0.276233 0.624206 Li\n0.728718 0.276022 0.122429 Li\n0.271282 0.276022 0.122429 Li\n0.500000 0.095538 0.881474 Li\n0.500000 0.095365 0.381523 Li\n0.000000 0.332979 0.394934 Co\n0.500000 0.667460 0.604230 Ni\n0.500000 0.667475 0.103592 Ni\n0.000000 0.333319 0.896284 Ni\n0.000000 0.585976 0.640712 P\n0.000000 0.586557 0.138763 P\n0.500000 0.414871 0.860270 P\n0.500000 0.414891 0.360171 P\n0.500000 0.961521 0.648161 C\n0.500000 0.961491 0.148195 C\n0.000000 0.038722 0.851753 C\n0.000000 0.035947 0.351312 C\n0.500000 0.924021 0.524518 O\n0.000000 0.890844 0.821311 O\n0.500000 0.924200 0.024598 O\n0.500000 0.845278 0.743414 O\n0.000000 0.888252 0.321003 O\n0.500000 0.845066 0.243440 O\n0.187414 0.691400 0.588610 O\n0.812586 0.691400 0.588610 O\n0.187500 0.691538 0.086905 O\n0.812500 0.691538 0.086905 O\n0.500000 0.582705 0.914371 O\n0.000000 0.563799 0.798004 O\n0.500000 0.582212 0.414926 O\n0.000000 0.565793 0.296508 O\n0.500000 0.437489 0.702983 O\n0.000000 0.417931 0.586882 O\n0.500000 0.437471 0.203352 O\n0.000000 0.417761 0.086402 O\n0.312614 0.309026 0.911851 O\n0.687386 0.309026 0.911851 O\n0.687257 0.308554 0.411834 O\n0.312743 0.308554 0.411834 O\n0.000000 0.155177 0.756493 O\n0.500000 0.109561 0.678494 O\n0.000000 0.151910 0.255680 O\n0.000000 0.076266 0.975366 O\n0.500000 0.109530 0.178781 O\n0.000000 0.073250 0.475090 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"Co",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-Ni-O-P",
"density": 2.929863196903789,
"density_atomic": 0.0977898814604794,
"volume": 531.7523574360316,
"volume_molar": 6.158245280656951,
"formula_full": "Li12 Co1 Ni3 P4 C4 O28",
"formula_reduced": "Li12CoNi3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -363.88090294,
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"updated_at": "2021-11-28T01:38:42.531000Z",
"spacegroup": 6
},
{
"id": "mp-1223631",
"created_at": "2022-09-04T14:48:21.293767Z",
"structure_string": "K2 Mg6 Al2 Si6 O22 F2\n1.0\n4.662290 2.698246 0.000000\n-4.662290 2.698246 0.000000\n0.000000 1.880391 20.605030\nK Mg Al Si O F\n2 6 2 6 22 2\ndirect\n0.084493 0.910154 0.263054 K\n0.910154 0.084493 0.763054 K\n0.335745 0.168993 0.497971 Mg\n0.827013 0.658682 0.999800 Mg\n0.658682 0.827013 0.499800 Mg\n0.168993 0.335745 0.997971 Mg\n0.000397 0.500773 0.499601 Mg\n0.500773 0.000397 0.999601 Mg\n0.725565 0.211556 0.366015 Al\n0.211556 0.725565 0.866015 Al\n0.788940 0.279114 0.133777 Si\n0.279114 0.788940 0.633777 Si\n0.389991 0.548858 0.363232 Si\n0.456777 0.612329 0.133803 Si\n0.612329 0.456777 0.633803 Si\n0.548858 0.389991 0.863232 Si\n0.559419 0.391942 0.335756 O\n0.612863 0.435504 0.163232 O\n0.435504 0.612863 0.663232 O\n0.391942 0.559419 0.835756 O\n0.567494 0.879511 0.333391 O\n0.112799 0.432299 0.162123 O\n0.432299 0.112799 0.662123 O\n0.879511 0.567494 0.833391 O\n0.079927 0.398213 0.333560 O\n0.613461 0.935554 0.162357 O\n0.935554 0.613461 0.662357 O\n0.398213 0.079927 0.833560 O\n0.688786 0.182079 0.451894 O\n0.811389 0.307212 0.055133 O\n0.307212 0.811389 0.555133 O\n0.182079 0.688786 0.951894 O\n0.357258 0.523485 0.444357 O\n0.483843 0.641264 0.055111 O\n0.641264 0.483843 0.555111 O\n0.523485 0.357258 0.944357 O\n0.148110 0.980598 0.044897 O\n0.980598 0.148110 0.544897 O\n0.015642 0.841965 0.450937 F\n0.841965 0.015642 0.950937 F\n",
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"elements": [
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"F"
],
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"density": 2.679315453674959,
"density_atomic": 0.07715710406443703,
"volume": 518.422774999362,
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"formula_full": "K2 Mg6 Al2 Si6 O22 F2",
"formula_reduced": "KMg3AlSi3O11F",
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"energy": -290.19231674,
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"updated_at": "2021-11-28T01:38:46.970000Z",
"spacegroup": 9
},
{
"id": "mp-1202078",
"created_at": "2022-09-04T14:44:25.867171Z",
"structure_string": "Si24 Bi4 H216 C72 N16 Cl4\n1.0\n-0.000000 -9.410662 0.000000\n-8.880920 4.705332 0.083609\n-0.144637 0.000000 -47.740882\nSi Bi H C N Cl\n24 4 216 72 16 4\ndirect\n0.754136 0.575477 0.434351 Si\n0.178658 0.424523 0.065649 Si\n0.245864 0.424523 0.565649 Si\n0.821342 0.575477 0.934351 Si\n0.065388 0.005902 0.422420 Si\n0.059486 0.994098 0.077580 Si\n0.934612 0.994098 0.577580 Si\n0.940514 0.005902 0.922420 Si\n0.206739 0.816542 0.454342 Si\n0.390197 0.183458 0.045658 Si\n0.793261 0.183458 0.545658 Si\n0.609803 0.816542 0.954342 Si\n0.713379 0.396328 0.330772 Si\n0.317051 0.603672 0.169228 Si\n0.286621 0.603672 0.669228 Si\n0.682949 0.396328 0.830772 Si\n0.841916 0.800925 0.310542 Si\n0.040992 0.199075 0.189458 Si\n0.158084 0.199075 0.689458 Si\n0.959008 0.800925 0.810542 Si\n0.117525 0.714354 0.298663 Si\n0.403171 0.285646 0.201337 Si\n0.882475 0.285646 0.701337 Si\n0.596829 0.714354 0.798663 Si\n0.034211 0.674884 0.376524 Bi\n0.359328 0.325116 0.123476 Bi\n0.965789 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0.977984 H\n0.824750 0.665002 0.483692 H\n0.159748 0.334998 0.016308 H\n0.175250 0.334998 0.516308 H\n0.840252 0.665002 0.983692 H\n0.318046 0.185753 0.448660 H\n0.132293 0.814247 0.051340 H\n0.681954 0.814247 0.551340 H\n0.867707 0.185753 0.948660 H\n0.192981 0.266070 0.438996 H\n0.926912 0.733930 0.061004 H\n0.807019 0.733930 0.561004 H\n0.073088 0.266070 0.938996 H\n0.141884 0.145412 0.468373 H\n0.996472 0.854588 0.031627 H\n0.858116 0.854588 0.531627 H\n0.003528 0.145412 0.968373 H\n0.816070 0.993358 0.443204 H\n0.822713 0.006642 0.056796 H\n0.183930 0.006642 0.556796 H\n0.177287 0.993358 0.943204 H\n0.869061 0.094082 0.411288 H\n0.774979 0.905918 0.088712 H\n0.130939 0.905918 0.588712 H\n0.225021 0.094082 0.911288 H\n0.771334 0.894116 0.410673 H\n0.877218 0.105884 0.089327 H\n0.228666 0.105884 0.589327 H\n0.122782 0.894116 0.910673 H\n0.085555 0.987232 0.369825 H\n0.098323 0.012768 0.130175 H\n0.914445 0.012768 0.630175 H\n0.901677 0.987232 0.869825 H\n0.160255 0.175033 0.381455 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H\n0.477450 0.982726 0.433808 H\n0.477450 0.517274 0.933808 H\n0.522550 0.017274 0.566192 H\n0.501242 0.458232 0.141784 H\n0.498758 0.958232 0.358216 H\n0.498758 0.541768 0.858216 H\n0.501242 0.041768 0.641784 H\n0.952743 0.316816 0.027185 H\n0.047257 0.816816 0.472815 H\n0.047257 0.683184 0.972815 H\n0.952743 0.183184 0.527185 H\n0.785356 0.271407 0.003754 H\n0.214644 0.771407 0.496246 H\n0.214644 0.728593 0.996246 H\n0.785356 0.228593 0.503754 H\n0.898026 0.244742 0.070446 H\n0.101974 0.744742 0.429554 H\n0.101974 0.755258 0.929554 H\n0.898026 0.255258 0.570446 H\n0.022495 0.207542 0.862596 H\n0.977505 0.707542 0.637404 H\n0.977505 0.792458 0.137404 H\n0.022495 0.292458 0.362596 H\n0.855319 0.246259 0.878103 H\n0.144681 0.746259 0.621897 H\n0.144681 0.753741 0.121897 H\n0.855319 0.253741 0.378103 H\n0.024619 0.292981 0.894564 H\n0.975381 0.792981 0.605436 H\n0.975381 0.707019 0.105436 H\n0.024619 0.207019 0.394564 H\n0.869833 0.095431 0.013270 H\n0.130167 0.595431 0.486730 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H\n0.211656 0.663871 0.282776 H\n0.211656 0.836129 0.782776 H\n0.788344 0.336129 0.717224 H\n0.675432 0.095987 0.181040 H\n0.324568 0.595987 0.318960 H\n0.324568 0.904013 0.818960 H\n0.675432 0.404013 0.681040 H\n0.473064 0.311290 0.259680 H\n0.526936 0.811290 0.240320 H\n0.526936 0.688710 0.740320 H\n0.473064 0.188710 0.759680 H\n0.665025 0.297186 0.259902 H\n0.334975 0.797186 0.240098 H\n0.334975 0.702814 0.740098 H\n0.665025 0.202814 0.759902 H\n0.550441 0.314642 0.190158 H\n0.449559 0.814642 0.309842 H\n0.449559 0.685358 0.809842 H\n0.550441 0.185358 0.690158 H\n0.069949 0.297706 0.210403 C\n0.930051 0.797706 0.289597 C\n0.930051 0.702294 0.789597 C\n0.069949 0.202294 0.710403 C\n0.205081 0.443344 0.227444 C\n0.794919 0.943344 0.272556 C\n0.794919 0.556656 0.772556 C\n0.205081 0.056656 0.727444 C\n0.919159 0.420367 0.141796 C\n0.080841 0.920367 0.358204 C\n0.080841 0.579633 0.858204 C\n0.919159 0.079633 0.641796 C\n0.185300 0.510158 0.064950 C\n0.814700 0.010158 0.435050 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C\n0.440844 0.402578 0.528005 C\n0.082630 0.096803 0.136283 C\n0.917370 0.596803 0.363717 C\n0.917370 0.903197 0.863717 C\n0.082630 0.403197 0.636283 C\n0.345512 0.013693 0.197000 C\n0.654488 0.513693 0.303000 C\n0.654488 0.986307 0.803000 C\n0.345512 0.486307 0.697000 C\n0.170404 0.106738 0.272892 C\n0.829596 0.606738 0.227108 C\n0.829596 0.893262 0.727108 C\n0.170404 0.393262 0.772892 C\n0.546568 0.151122 0.304445 C\n0.453432 0.651122 0.195555 C\n0.453432 0.848878 0.695555 C\n0.546568 0.348878 0.804445 C\n0.683427 0.153130 0.187755 C\n0.316573 0.653130 0.312245 C\n0.316573 0.846870 0.812245 C\n0.683427 0.346870 0.687755 C\n0.555036 0.287257 0.234116 C\n0.444964 0.787257 0.265884 C\n0.444964 0.712743 0.765884 C\n0.555036 0.212743 0.734116 C\n0.210287 0.357609 0.111254 N\n0.789713 0.857609 0.388746 N\n0.789713 0.642391 0.888746 N\n0.210287 0.142391 0.611254 N\n0.175670 0.188901 0.008272 N\n0.824330 0.688901 0.491728 N\n0.824330 0.811099 0.991728 N\n0.175670 0.311099 0.508272 N\n0.352647 0.173515 0.181407 N\n0.647353 0.673515 0.318593 N\n0.647353 0.826485 0.818593 N\n0.352647 0.326485 0.681407 N\n0.461387 0.264647 0.075890 F\n0.538613 0.764647 0.424110 F\n0.538613 0.735353 0.924110 F\n0.461387 0.235353 0.575890 F\n",
"nsites": 332,
"nelements": 6,
"elements": [
"U",
"Si",
"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-H-N-Si-U",
"density": 1.2846942018335714,
"density_atomic": 0.0869892209271243,
"volume": 3816.564816440129,
"volume_molar": 6.922858597670488,
"formula_full": "U4 Si24 H216 C72 N12 F4",
"formula_reduced": "USi6H54C18N3F",
"formula_anonymous": "ABC3D6E18F54",
"energy": -1787.11864211,
"energy_per_atom": -5.38288747623494,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1780.93864211,
"band_gap": 0.2791,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0129413,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:20.719000Z",
"spacegroup": 14
}
]
}